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

C37H28N6O6S2 — CID 19052999

IUPAC5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C37H28N6O6S2/c1-23-30(21-38)37(51-33(23)36(47)39-26-11-6-3-7-12-26)42-32(44)22-50-29-14-8-13-27(20-29)40-35(46)31(41-34(45)25-9-4-2-5-10-25)19-24-15-17-28(18-16-24)43(48)49/h2-20H,22H2,1H3,(H,39,47)(H,40,46)(H,41,45)(H,42,44)/b31-19+
InChIKeyPHPOBUIZJQZOBY-ZCTHSVRISA-N
MW716.80 g/mol
LogP7.23
Rot. Bonds12

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

5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19052999) has the molecular formula C37H28N6O6S2 and a molecular weight of 716.80 g/mol. Its IUPAC name is 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID19052999
Molecular FormulaC37H28N6O6S2
Molecular Weight716.80 g/mol
Exact Mass716.15
IUPAC Name5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)c1C#N
InChIInChI=1S/C37H28N6O6S2/c1-23-30(21-38)37(51-33(23)36(47)39-26-11-6-3-7-12-26)42-32(44)22-50-29-14-8-13-27(20-29)40-35(46)31(41-34(45)25-9-4-2-5-10-25)19-24-15-17-28(18-16-24)43(48)49/h2-20H,22H2,1H3,(H,39,47)(H,40,46)(H,41,45)(H,42,44)/b31-19+
InChIKeyPHPOBUIZJQZOBY-ZCTHSVRISA-N
XLogP7.23
TPSA183.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 57.23
H-Bond Donors ≤ 54
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'}

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Related Compounds

5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19051019
N-[(E)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311761
N-[(E)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311735
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
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320623
N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188615
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308883
N-[(Z)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314618
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320625
N-[(Z)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19053893

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19052999) is 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)c1C#N.
What is the InChIKey of 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is PHPOBUIZJQZOBY-ZCTHSVRISA-N. The full InChI is InChI=1S/C37H28N6O6S2/c1-23-30(21-38)37(51-33(23)36(47)39-26-11-6-3-7-12-26)42-32(44)22-50-29-14-8-13-27(20-29)40-35(46)31(41-34(45)25-9-4-2-5-10-25)19-24-15-17-28(18-16-24)43(48)49/h2-20H,22H2,1H3,(H,39,47)(H,40,46)(H,41,45)(H,42,44)/b31-19+.
What are the key properties of 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 716.80 g/mol, XLogP of 7.23, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19052999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).