N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H36N4O5S2 — CID 19051416

IUPACN-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C37H36N4O5S2/c1-4-32(36(44)41-37-28(22-38)27-15-8-9-16-33(27)48-37)47-26-14-10-13-25(21-26)39-35(43)29(40-34(42)24-11-6-5-7-12-24)19-23-17-18-30(45-2)31(20-23)46-3/h5-7,10-14,17-21,32H,4,8-9,15-16H2,1-3H3,(H,39,43)(H,40,42)(H,41,44)/b29-19+
InChIKeyKGELYDAODAOIBF-VUTHCHCSSA-N
MW680.85 g/mol
LogP7.43
Rot. Bonds12

About N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19051416) has the molecular formula C37H36N4O5S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19051416
Molecular FormulaC37H36N4O5S2
Molecular Weight680.85 g/mol
Exact Mass680.21
IUPAC NameN-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C37H36N4O5S2/c1-4-32(36(44)41-37-28(22-38)27-15-8-9-16-33(27)48-37)47-26-14-10-13-25(21-26)39-35(43)29(40-34(42)24-11-6-5-7-12-24)19-23-17-18-30(45-2)31(20-23)46-3/h5-7,10-14,17-21,32H,4,8-9,15-16H2,1-3H3,(H,39,43)(H,40,42)(H,41,44)/b29-19+
InChIKeyKGELYDAODAOIBF-VUTHCHCSSA-N
XLogP7.43
TPSA129.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

methyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19051421
N-[(Z)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19053132
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-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19322540
N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051614
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19321765
N-[(E)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19054080
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19321753
N-[(E)-3-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051021
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19054063
methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19053413
methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19053931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19051416) is N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KGELYDAODAOIBF-VUTHCHCSSA-N. The full InChI is InChI=1S/C37H36N4O5S2/c1-4-32(36(44)41-37-28(22-38)27-15-8-9-16-33(27)48-37)47-26-14-10-13-25(21-26)39-35(43)29(40-34(42)24-11-6-5-7-12-24)19-23-17-18-30(45-2)31(20-23)46-3/h5-7,10-14,17-21,32H,4,8-9,15-16H2,1-3H3,(H,39,43)(H,40,42)(H,41,44)/b29-19+.
What are the key properties of N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 680.85 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19051416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).