3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C35H27N3O5S2 — CID 22189541

IUPAC3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C35H27N3O5S2/c39-32(24-11-5-2-6-12-24)38-30(22-29-15-8-20-44-29)33(40)36-26-16-18-28(19-17-26)45-31(23-9-3-1-4-10-23)34(41)37-27-14-7-13-25(21-27)35(42)43/h1-22,31H,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b30-22-
InChIKeyIUMCYCOAGIRKDU-SWKFRHMKSA-N
MW633.75 g/mol
LogP7.33
Rot. Bonds11

About 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 22189541) has the molecular formula C35H27N3O5S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID22189541
Molecular FormulaC35H27N3O5S2
Molecular Weight633.75 g/mol
Exact Mass633.14
IUPAC Name3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C35H27N3O5S2/c39-32(24-11-5-2-6-12-24)38-30(22-29-15-8-20-44-29)33(40)36-26-16-18-28(19-17-26)45-31(23-9-3-1-4-10-23)34(41)37-27-14-7-13-25(21-27)35(42)43/h1-22,31H,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b30-22-
InChIKeyIUMCYCOAGIRKDU-SWKFRHMKSA-N
XLogP7.33
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid 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

N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189493
N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19313063
5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 19313065
N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19313020
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189344
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189346
3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22190591
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189385
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19715036
5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 22189411

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 22189541) is 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is IUMCYCOAGIRKDU-SWKFRHMKSA-N. The full InChI is InChI=1S/C35H27N3O5S2/c39-32(24-11-5-2-6-12-24)38-30(22-29-15-8-20-44-29)33(40)36-26-16-18-28(19-17-26)45-31(23-9-3-1-4-10-23)34(41)37-27-14-7-13-25(21-27)35(42)43/h1-22,31H,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b30-22-.
What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 633.75 g/mol, XLogP of 7.33, 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-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 22189541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).