ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C42H38N4O7S2 — CID 19322447

IUPACethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C42H38N4O7S2/c1-2-53-42(50)36-32-22-10-5-11-24-35(32)55-41(36)45-40(49)37(27-15-6-3-7-16-27)54-31-21-14-20-30(26-31)43-39(48)33(44-38(47)28-17-8-4-9-18-28)25-29-19-12-13-23-34(29)46(51)52/h3-4,6-9,12-21,23,25-26,37H,2,5,10-11,22,24H2,1H3,(H,43,48)(H,44,47)(H,45,49)/b33-25+
InChIKeyVRZCMQACKJNRGF-INKHBPHZSA-N
MW774.92 g/mol
LogP8.98
Rot. Bonds13

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19322447) has the molecular formula C42H38N4O7S2 and a molecular weight of 774.92 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19322447
Molecular FormulaC42H38N4O7S2
Molecular Weight774.92 g/mol
Exact Mass774.22
IUPAC Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C42H38N4O7S2/c1-2-53-42(50)36-32-22-10-5-11-24-35(32)55-41(36)45-40(49)37(27-15-6-3-7-16-27)54-31-21-14-20-30(26-31)43-39(48)33(44-38(47)28-17-8-4-9-18-28)25-29-19-12-13-23-34(29)46(51)52/h3-4,6-9,12-21,23,25-26,37H,2,5,10-11,22,24H2,1H3,(H,43,48)(H,44,47)(H,45,49)/b33-25+
InChIKeyVRZCMQACKJNRGF-INKHBPHZSA-N
XLogP8.98
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19322348
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322591
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19054097
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051071
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19052511
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322327
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19053303
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19051995
ethyl 2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910671
ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19052810
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322454
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19051818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19322447) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is VRZCMQACKJNRGF-INKHBPHZSA-N. The full InChI is InChI=1S/C42H38N4O7S2/c1-2-53-42(50)36-32-22-10-5-11-24-35(32)55-41(36)45-40(49)37(27-15-6-3-7-16-27)54-31-21-14-20-30(26-31)43-39(48)33(44-38(47)28-17-8-4-9-18-28)25-29-19-12-13-23-34(29)46(51)52/h3-4,6-9,12-21,23,25-26,37H,2,5,10-11,22,24H2,1H3,(H,43,48)(H,44,47)(H,45,49)/b33-25+.
What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 774.92 g/mol, XLogP of 8.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19322447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).