N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide

C34H27N3O2S2 — CID 18911598

IUPACN-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)cc1
InChIInChI=1S/C34H27N3O2S2/c1-22-11-15-24(16-12-22)30-21-40-34(29(30)20-35)37-33(39)31(25-7-4-3-5-8-25)41-28-10-6-9-27(19-28)36-32(38)26-17-13-23(2)14-18-26/h3-19,21,31H,1-2H3,(H,36,38)(H,37,39)
InChIKeyIRWDCOTTWGWSRD-UHFFFAOYSA-N
MW573.74 g/mol
LogP8.63
Rot. Bonds8

About N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18911598) has the molecular formula C34H27N3O2S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18911598
Molecular FormulaC34H27N3O2S2
Molecular Weight573.74 g/mol
Exact Mass573.15
IUPAC NameN-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)cc1
InChIInChI=1S/C34H27N3O2S2/c1-22-11-15-24(16-12-22)30-21-40-34(29(30)20-35)37-33(39)31(25-7-4-3-5-8-25)41-28-10-6-9-27(19-28)36-32(38)26-17-13-23(2)14-18-26/h3-19,21,31H,1-2H3,(H,36,38)(H,37,39)
InChIKeyIRWDCOTTWGWSRD-UHFFFAOYSA-N
XLogP8.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 58.63
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]-4-methylbenzamide
CID 18911600
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-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18910544
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051734
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051074
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide (CID 18911598) is N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is IRWDCOTTWGWSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O2S2/c1-22-11-15-24(16-12-22)30-21-40-34(29(30)20-35)37-33(39)31(25-7-4-3-5-8-25)41-28-10-6-9-27(19-28)36-32(38)26-17-13-23(2)14-18-26/h3-19,21,31H,1-2H3,(H,36,38)(H,37,39).
What are the key properties of N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 573.74 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18911598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).