2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

C14H11BrClNO3S — CID 81289030

IUPAC2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(Br)c(Cl)c2)c(C(=O)O)c1C
InChIInChI=1S/C14H11BrClNO3S/c1-6-7(2)21-13(11(6)14(19)20)17-12(18)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUTNLOQXFGMUIU-UHFFFAOYSA-N
MW388.67 g/mol
LogP4.73
Rot. Bonds3

About 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 81289030) has the molecular formula C14H11BrClNO3S and a molecular weight of 388.67 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID81289030
Molecular FormulaC14H11BrClNO3S
Molecular Weight388.67 g/mol
Exact Mass386.93
IUPAC Name2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(Br)c(Cl)c2)c(C(=O)O)c1C
InChIInChI=1S/C14H11BrClNO3S/c1-6-7(2)21-13(11(6)14(19)20)17-12(18)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUTNLOQXFGMUIU-UHFFFAOYSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-3-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81290340
4,5-dimethyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxylic acid
CID 16773867
2-[(2,4-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777479
4,5-dimethyl-2-[(2-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 106752473
2-[(5-chloro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 82877767
4-bromo-N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 3165980
5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107997772
4-bromo-3-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 81307032
4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 104669364
N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide
CID 3165977
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107813189
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 81289030) is 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)c2ccc(Br)c(Cl)c2)c(C(=O)O)c1C.
What is the InChIKey of 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is WUTNLOQXFGMUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3S/c1-6-7(2)21-13(11(6)14(19)20)17-12(18)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 388.67 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 81289030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).