4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

C29H23N3O6S — CID 19310907

IUPAC4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H23N3O6S/c33-26(30-21-13-11-20(12-14-21)29(36)37)18-39-24-10-4-8-22(16-24)31-28(35)25(17-23-9-5-15-38-23)32-27(34)19-6-2-1-3-7-19/h1-17H,18H2,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/b25-17-
InChIKeyNZXVCXOMQNUFGH-UQQQWYQISA-N
MW541.59 g/mol
LogP5.12
Rot. Bonds10

About 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid

4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 19310907) has the molecular formula C29H23N3O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID19310907
Molecular FormulaC29H23N3O6S
Molecular Weight541.59 g/mol
Exact Mass541.13
IUPAC Name4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H23N3O6S/c33-26(30-21-13-11-20(12-14-21)29(36)37)18-39-24-10-4-8-22(16-24)31-28(35)25(17-23-9-5-15-38-23)32-27(34)19-6-2-1-3-7-19/h1-17H,18H2,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/b25-17-
InChIKeyNZXVCXOMQNUFGH-UQQQWYQISA-N
XLogP5.12
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310881
N-[(Z)-1-(furan-2-yl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310885
N-[(Z)-3-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310854
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310913
N-[(Z)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310888
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714607
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187950
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187988
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 19310907) is 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is NZXVCXOMQNUFGH-UQQQWYQISA-N. The full InChI is InChI=1S/C29H23N3O6S/c33-26(30-21-13-11-20(12-14-21)29(36)37)18-39-24-10-4-8-22(16-24)31-28(35)25(17-23-9-5-15-38-23)32-27(34)19-6-2-1-3-7-19/h1-17H,18H2,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/b25-17-.
What are the key properties of 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 541.59 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 19310907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).