1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone

C21H18ClNO3S — CID 141302118

IUPAC1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone
SMILESCOc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C21H18ClNO3S/c1-12-18(13(2)24)21(23-16-11-15(22)9-10-17(16)26-3)27-20(12)19(25)14-7-5-4-6-8-14/h4-11,23H,1-3H3
InChIKeyGJBAANBLOZTQFV-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.90
Rot. Bonds6

About 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone

1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone (PubChem CID 141302118) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone
PubChem CID141302118
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone
SMILESCOc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C21H18ClNO3S/c1-12-18(13(2)24)21(23-16-11-15(22)9-10-17(16)26-3)27-20(12)19(25)14-7-5-4-6-8-14/h4-11,23H,1-3H3
InChIKeyGJBAANBLOZTQFV-UHFFFAOYSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
CID 100817059
2-benzoyl-N-(5-chloro-2-methoxyphenyl)benzamide
CID 16624498
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
3-acetyl-2-(5-chloro-2-methoxyanilino)-6-methylpyran-4-one
CID 34638588
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2-methoxyanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350935
[3-amino-5-(2-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350864
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966
N-(5-chloro-2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47208307

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone?
The IUPAC name of 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone (CID 141302118) is 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone is COc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(C)c1C(C)=O.
What is the InChIKey of 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone?
The InChIKey is GJBAANBLOZTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-12-18(13(2)24)21(23-16-11-15(22)9-10-17(16)26-3)27-20(12)19(25)14-7-5-4-6-8-14/h4-11,23H,1-3H3.
What are the key properties of 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone?
1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone has a molecular weight of 399.90 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone is sourced from PubChem (CID 141302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).