3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

C36H29N3O6S — CID 22188080

IUPAC3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C36H29N3O6S/c1-23-14-15-26(36(43)44)21-30(23)38-35(42)32(24-9-4-2-5-10-24)46-29-18-16-27(17-19-29)37-34(41)31(22-28-13-8-20-45-28)39-33(40)25-11-6-3-7-12-25/h2-22,32H,1H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b31-22-
InChIKeyAITYTRXDOWEBJQ-VAMRJTSQSA-N
MW631.71 g/mol
LogP7.17
Rot. Bonds11

About 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (PubChem CID 22188080) has the molecular formula C36H29N3O6S and a molecular weight of 631.71 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
PubChem CID22188080
Molecular FormulaC36H29N3O6S
Molecular Weight631.71 g/mol
Exact Mass631.18
IUPAC Name3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C36H29N3O6S/c1-23-14-15-26(36(43)44)21-30(23)38-35(42)32(24-9-4-2-5-10-24)46-29-18-16-27(17-19-29)37-34(41)31(22-28-13-8-20-45-28)39-33(40)25-11-6-3-7-12-25/h2-22,32H,1H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b31-22-
InChIKeyAITYTRXDOWEBJQ-VAMRJTSQSA-N
XLogP7.17
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22188038
N-[(Z)-3-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188053
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188044
3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187929
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190134
N-[(Z)-1-(furan-2-yl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192420
3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 19305877
N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384068
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188244
N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187892
N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189743
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190138

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (CID 22188080) is 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is AITYTRXDOWEBJQ-VAMRJTSQSA-N. The full InChI is InChI=1S/C36H29N3O6S/c1-23-14-15-26(36(43)44)21-30(23)38-35(42)32(24-9-4-2-5-10-24)46-29-18-16-27(17-19-29)37-34(41)31(22-28-13-8-20-45-28)39-33(40)25-11-6-3-7-12-25/h2-22,32H,1H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b31-22-.
What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 631.71 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 22188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).