3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid

C14H12BrNO3S — CID 114914888

IUPAC3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H12BrNO3S/c1-7-6-20-12(14(18)19)11(7)16-13(17)9-4-3-5-10(15)8(9)2/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUDLMSFBVCFDLMK-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.08
Rot. Bonds3

About 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid

3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114914888) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
PubChem CID114914888
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H12BrNO3S/c1-7-6-20-12(14(18)19)11(7)16-13(17)9-4-3-5-10(15)8(9)2/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUDLMSFBVCFDLMK-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914905
3-[(3-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914551
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802679
3-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914998
3-[(4-chloro-2-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914774
3-[(2-hydroxy-5-iodobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 107731465
4-methyl-3-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914762
3-bromo-N-(4-bromo-3,5-dimethylphenyl)-2-methylbenzamide
CID 107575045
3-[(3,5-dimethylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914554
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114915095
4-methyl-3-(pyridine-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914626

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid (CID 114914888) is 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)c1cccc(Br)c1C.
What is the InChIKey of 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is UDLMSFBVCFDLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-7-6-20-12(14(18)19)11(7)16-13(17)9-4-3-5-10(15)8(9)2/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid?
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 354.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114914888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).