N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C29H25N3O3S2 — CID 18909983

IUPACN-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C29H25N3O3S2/c1-3-26(28(34)32-29-24(17-30)25(18-36-29)19-8-5-4-6-9-19)37-23-11-7-10-21(16-23)31-27(33)20-12-14-22(35-2)15-13-20/h4-16,18,26H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyIMRYUFJOYDRSEX-UHFFFAOYSA-N
MW527.67 g/mol
LogP7.06
Rot. Bonds9

About N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18909983) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18909983
Molecular FormulaC29H25N3O3S2
Molecular Weight527.67 g/mol
Exact Mass527.13
IUPAC NameN-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C29H25N3O3S2/c1-3-26(28(34)32-29-24(17-30)25(18-36-29)19-8-5-4-6-9-19)37-23-11-7-10-21(16-23)31-27(33)20-12-14-22(35-2)15-13-20/h4-16,18,26H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyIMRYUFJOYDRSEX-UHFFFAOYSA-N
XLogP7.06
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898043
N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19054079
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-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
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-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18909960
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19053155
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18909983) is N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.
What is the InChIKey of N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is IMRYUFJOYDRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-3-26(28(34)32-29-24(17-30)25(18-36-29)19-8-5-4-6-9-19)37-23-11-7-10-21(16-23)31-27(33)20-12-14-22(35-2)15-13-20/h4-16,18,26H,3H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 527.67 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18909983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).