3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C32H22ClN3O2S2 — CID 18910544

IUPAC3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C32H22ClN3O2S2/c33-24-14-7-13-23(17-24)30(37)35-25-15-8-16-26(18-25)40-29(22-11-5-2-6-12-22)31(38)36-32-27(19-34)28(20-39-32)21-9-3-1-4-10-21/h1-18,20,29H,(H,35,37)(H,36,38)
InChIKeyQFVDJHLBMHTAGV-UHFFFAOYSA-N
MW580.13 g/mol
LogP8.66
Rot. Bonds8

About 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18910544) has the molecular formula C32H22ClN3O2S2 and a molecular weight of 580.13 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18910544
Molecular FormulaC32H22ClN3O2S2
Molecular Weight580.13 g/mol
Exact Mass579.08
IUPAC Name3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C32H22ClN3O2S2/c33-24-14-7-13-23(17-24)30(37)35-25-15-8-16-26(18-25)40-29(22-11-5-2-6-12-22)31(38)36-32-27(19-34)28(20-39-32)21-9-3-1-4-10-21/h1-18,20,29H,(H,35,37)(H,36,38)
InChIKeyQFVDJHLBMHTAGV-UHFFFAOYSA-N
XLogP8.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.13
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
N-[(E)-1-(4-chlorophenyl)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19322332
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 18910940
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-[(Z)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19052396
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18910544) is 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is QFVDJHLBMHTAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN3O2S2/c33-24-14-7-13-23(17-24)30(37)35-25-15-8-16-26(18-25)40-29(22-11-5-2-6-12-22)31(38)36-32-27(19-34)28(20-39-32)21-9-3-1-4-10-21/h1-18,20,29H,(H,35,37)(H,36,38).
What are the key properties of 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 580.13 g/mol, XLogP of 8.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18910544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).