Oprea1_853191,,, :Molecular Weight466.54934 [g/mol]Molecular Formula资料药品资讯网

Oprea1_853191,,,:MolecularWeight466.54934[g/mol]MolecularFormula2020-05-1021:14点击:15
[Synonyms]
Oprea1_853191


PropertiesComputedfromStructure:MolecularWeight466.54934[g/mol]MolecularFormulaC25H26N2O5SXLogP4.3H-BondDonor2H-BondAcceptor6RotatableBondCount9TautomerCount17ExactMass466.156243MonoIsotopicMass466.156243TopologicalPolarSurfaceArea97.6HeavyAtomCount33FormalCharge0Complexity711IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount1DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1

DescriptorsComputedfromStructure:IUPACName:ethyl
2-[[1-(furan-2-carbonylamino)-2-(4-methylphenyl)-2-oxoethyl]amino]-4,5,
6,7-tetrahydro-1-benzothiophene-3-carboxylate
CanonicalSMILES:CCOC(=O)C1=C(SC2=C1CCCC2)NC(C(=O)C3=CC=C(C=C3)C)NC(=O)C4=CC=CO4
InChI:InChI=1/C25H26N2O5S/c1-3-31-25(30)20-17-7-4-5-9-19(17)33-24(20)27-22(26-
23(29)18-8-6-14-32-18)21(28)16-12-10-15(2)11-13-16/h6,8,10-14,22,27H,
3-5,7,9H2,1-2H3,(H,26,29)/f/h26H


CompoundInfo:CID:2892941CreateDate:2005-07-29

SimilarCompounds:191Links


SubstanceInfo:Substances:6Links

Category:[forsamestructuresubstances]BiologicalProperties:3Links
ChemBank(1)
SID:48140567-ExternalID:Oprea1_853191
DiscoveryGate(1)
SID:10106001-ExternalID:2892941
MTDP(1)
SID:8124818-ExternalID:6287219

SubstanceVendors:2Links
ChemBridge(1)
SID:3453199-ExternalID:6287219
ChemSpider(1)
SID:40858343-ExternalID:2166976

TheoreticalProperties:1Link
ChemDB(1)
SID:4534985-ExternalID:4359776

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySaveCompoundID2892941MolecularWeight466.54934[g/mol]MolecularFormulaC25H26N2O5SXLogP4.3H-BondDonor2H-BondAcceptor6Links
ChemicalStructureSearch
BioActivitySummary:
ThisCompound
withSimilarCompounds


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[Structure]

[PropertiesComputedfromStructure]
MolecularWeight466.54934[g/mol]MolecularFormulaC25H26N2O5SXLogP4.3H-BondDonor2H-BondAcceptor6RotatableBondCount9TautomerCount17ExactMass466.156243MonoIsotopicMass466.156243TopologicalPolarSurfaceArea97.6HeavyAtomCount33FormalCharge0Complexity711IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount1DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1[DescriptorsComputedfromStructure]
IUPACName:ethyl
2-[[1-(furan-2-carbonylamino)-2-(4-methylphenyl)-2-oxoethyl]amino]-4,5,
6,7-tetrahydro-1-benzothiophene-3-carboxylate
CanonicalSMILES:CCOC(=O)C1=C(SC2=C1CCCC2)NC(C(=O)C3=CC=C(C=C3)C)NC(=O)C4=CC=CO4
InChI:InChI=1/C25H26N2O5S/c1-3-31-25(30)20-17-7-4-5-9-19(17)33-24(20)27-22(26-
23(29)18-8-6-14-32-18)21(28)16-12-10-15(2)11-13-16/h6,8,10-14,22,27H,
3-5,7,9H2,1-2H3,(H,26,29)/f/h26H