N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

C30H27N3O2S2 — CID 18911037

IUPACN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C30H27N3O2S2/c1-3-27(29(35)33-30-25(18-31)26(19-36-30)22-14-12-20(2)13-15-22)37-24-11-7-10-23(17-24)32-28(34)16-21-8-5-4-6-9-21/h4-15,17,19,27H,3,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyNYWYAMFULVLFOL-UHFFFAOYSA-N
MW525.70 g/mol
LogP7.29
Rot. Bonds9

About N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18911037) has the molecular formula C30H27N3O2S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18911037
Molecular FormulaC30H27N3O2S2
Molecular Weight525.70 g/mol
Exact Mass525.15
IUPAC NameN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C30H27N3O2S2/c1-3-27(29(35)33-30-25(18-31)26(19-36-30)22-14-12-20(2)13-15-22)37-24-11-7-10-23(17-24)32-28(34)16-21-8-5-4-6-9-21/h4-15,17,19,27H,3,16H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyNYWYAMFULVLFOL-UHFFFAOYSA-N
XLogP7.29
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909983
4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898043
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18910839
N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19053419
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[(E)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051173
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (CID 18911037) is N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is NYWYAMFULVLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S2/c1-3-27(29(35)33-30-25(18-31)26(19-36-30)22-14-12-20(2)13-15-22)37-24-11-7-10-23(17-24)32-28(34)16-21-8-5-4-6-9-21/h4-15,17,19,27H,3,16H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 525.70 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18911037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).