5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C38H30ClN5O4S2 — CID 19321978

IUPAC5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C38H30ClN5O4S2/c1-23-30(22-40)38(50-33(23)37(48)41-27-15-7-4-8-16-27)44-34(45)24(2)49-29-18-11-17-28(21-29)42-36(47)32(20-26-14-9-10-19-31(26)39)43-35(46)25-12-5-3-6-13-25/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+
InChIKeyIRURIYNOBGNMPT-UZWMFBFFSA-N
MW720.28 g/mol
LogP8.36
Rot. Bonds11

About 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19321978) has the molecular formula C38H30ClN5O4S2 and a molecular weight of 720.28 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID19321978
Molecular FormulaC38H30ClN5O4S2
Molecular Weight720.28 g/mol
Exact Mass719.14
IUPAC Name5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C38H30ClN5O4S2/c1-23-30(22-40)38(50-33(23)37(48)41-27-15-7-4-8-16-27)44-34(45)24(2)49-29-18-11-17-28(21-29)42-36(47)32(20-26-14-9-10-19-31(26)39)43-35(46)25-12-5-3-6-13-25/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+
InChIKeyIRURIYNOBGNMPT-UZWMFBFFSA-N
XLogP8.36
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.28
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide 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

5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052042
5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052438
5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19050920
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321946
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305346
tert-butyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 19321971
N-[(E)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19050846
5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19051448
N-[(E)-3-[3-[1-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19322610
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053756
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305377
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305355

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19321978) is 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)c1C#N.
What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is IRURIYNOBGNMPT-UZWMFBFFSA-N. The full InChI is InChI=1S/C38H30ClN5O4S2/c1-23-30(22-40)38(50-33(23)37(48)41-27-15-7-4-8-16-27)44-34(45)24(2)49-29-18-11-17-28(21-29)42-36(47)32(20-26-14-9-10-19-31(26)39)43-35(46)25-12-5-3-6-13-25/h3-21,24H,1-2H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b32-20+.
What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 720.28 g/mol, XLogP of 8.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19321978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).