N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide

C16H14N2O2S — CID 126064797

IUPACN-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C
InChIInChI=1S/C16H14N2O2S/c1-9-4-6-12(7-5-9)15(20)18-16-13(8-17)10(2)14(21-16)11(3)19/h4-7H,1-3H3,(H,18,20)
InChIKeyXNXOJGRBWQMPOT-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.69
Rot. Bonds3

About N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide

N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide (PubChem CID 126064797) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
PubChem CID126064797
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC NameN-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C
InChIInChI=1S/C16H14N2O2S/c1-9-4-6-12(7-5-9)15(20)18-16-13(8-17)10(2)14(21-16)11(3)19/h4-7H,1-3H3,(H,18,20)
InChIKeyXNXOJGRBWQMPOT-UHFFFAOYSA-N
XLogP3.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide
CID 71670119
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-4-methoxybenzamide
CID 1131597
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
4-cyano-N,N-diethyl-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1040259
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 61112822
N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 126390030
3-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 60778062

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide?
The IUPAC name of N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide (CID 126064797) is N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide is CC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C.
What is the InChIKey of N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide?
The InChIKey is XNXOJGRBWQMPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-9-4-6-12(7-5-9)15(20)18-16-13(8-17)10(2)14(21-16)11(3)19/h4-7H,1-3H3,(H,18,20).
What are the key properties of N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide?
N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide has a molecular weight of 298.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide is sourced from PubChem (CID 126064797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).