5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

C35H26ClN3O5S2 — CID 19313065

IUPAC5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C35H26ClN3O5S2/c36-29-17-16-25(20-28(29)35(43)44)38-34(42)31(22-9-3-1-4-10-22)46-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-45-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-21-
InChIKeyQZAAPNYJNPOSFK-OFWBYEQRSA-N
MW668.20 g/mol
LogP7.98
Rot. Bonds11

About 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 19313065) has the molecular formula C35H26ClN3O5S2 and a molecular weight of 668.20 g/mol. Its IUPAC name is 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
PubChem CID19313065
Molecular FormulaC35H26ClN3O5S2
Molecular Weight668.20 g/mol
Exact Mass667.10
IUPAC Name5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C35H26ClN3O5S2/c36-29-17-16-25(20-28(29)35(43)44)38-34(42)31(22-9-3-1-4-10-22)46-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-45-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-21-
InChIKeyQZAAPNYJNPOSFK-OFWBYEQRSA-N
XLogP7.98
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 57.98
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)-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
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
3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22189541
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
5-[[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 19308457
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312883
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-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312803
N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304958
5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 21384530
N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305534
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (CID 19313065) is 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is QZAAPNYJNPOSFK-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H26ClN3O5S2/c36-29-17-16-25(20-28(29)35(43)44)38-34(42)31(22-9-3-1-4-10-22)46-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-45-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-21-.
What are the key properties of 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?
5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 668.20 g/mol, XLogP of 7.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 19313065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).