4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid

C10H7BrO2S — CID 131053790

IUPAC4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2sccc2c1Br
InChIInChI=1S/C10H7BrO2S/c1-5-4-7(10(12)13)9-6(8(5)11)2-3-14-9/h2-4H,1H3,(H,12,13)
InChIKeyTXRBFLXZOAIQRU-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.67
Rot. Bonds1

About 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid

4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid (PubChem CID 131053790) has the molecular formula C10H7BrO2S and a molecular weight of 271.13 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
PubChem CID131053790
Molecular FormulaC10H7BrO2S
Molecular Weight271.13 g/mol
Exact Mass269.94
IUPAC Name4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2sccc2c1Br
InChIInChI=1S/C10H7BrO2S/c1-5-4-7(10(12)13)9-6(8(5)11)2-3-14-9/h2-4H,1H3,(H,12,13)
InChIKeyTXRBFLXZOAIQRU-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
CID 131076269
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
2,5-dibromo-3-methylbenzoic acid
CID 11850381
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methanone
CID 102831155
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid (CID 131053790) is 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid is Cc1cc(C(=O)O)c2sccc2c1Br.
What is the InChIKey of 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is TXRBFLXZOAIQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c1-5-4-7(10(12)13)9-6(8(5)11)2-3-14-9/h2-4H,1H3,(H,12,13).
What are the key properties of 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid?
4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 271.13 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 131053790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).