4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide

C16H16ClNO2S — CID 26538534

IUPAC4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide
SMILESCc1cccc(NC(=O)CCC(=O)c2ccc(Cl)s2)c1C
InChIInChI=1S/C16H16ClNO2S/c1-10-4-3-5-12(11(10)2)18-16(20)9-6-13(19)14-7-8-15(17)21-14/h3-5,7-8H,6,9H2,1-2H3,(H,18,20)
InChIKeySHPRJGFJFMNGPA-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.62
Rot. Bonds5

About 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide (PubChem CID 26538534) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide
PubChem CID26538534
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide
SMILESCc1cccc(NC(=O)CCC(=O)c2ccc(Cl)s2)c1C
InChIInChI=1S/C16H16ClNO2S/c1-10-4-3-5-12(11(10)2)18-16(20)9-6-13(19)14-7-8-15(17)21-14/h3-5,7-8H,6,9H2,1-2H3,(H,18,20)
InChIKeySHPRJGFJFMNGPA-UHFFFAOYSA-N
XLogP4.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 27808264
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146879
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
N-(3-chloro-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 39889391
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
N-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39754436
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 55661305
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-propan-2-ylphenyl)butanamide
CID 18128072
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 26661051
N-(2,3-dimethylphenyl)-4-(furan-2-yl)-4-oxobutanamide
CID 110389902
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide (CID 26538534) is 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide is Cc1cccc(NC(=O)CCC(=O)c2ccc(Cl)s2)c1C.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide?
The InChIKey is SHPRJGFJFMNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-10-4-3-5-12(11(10)2)18-16(20)9-6-13(19)14-7-8-15(17)21-14/h3-5,7-8H,6,9H2,1-2H3,(H,18,20).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide has a molecular weight of 321.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 26538534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).