3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid

C10H7ClO2S — CID 131146433

IUPAC3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
SMILESCc1sc2cccc(C(=O)O)c2c1Cl
InChIInChI=1S/C10H7ClO2S/c1-5-9(11)8-6(10(12)13)3-2-4-7(8)14-5/h2-4H,1H3,(H,12,13)
InChIKeyKBIXYLRDBZTAMZ-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds1

About 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid

3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid (PubChem CID 131146433) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
PubChem CID131146433
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
SMILESCc1sc2cccc(C(=O)O)c2c1Cl
InChIInChI=1S/C10H7ClO2S/c1-5-9(11)8-6(10(12)13)3-2-4-7(8)14-5/h2-4H,1H3,(H,12,13)
InChIKeyKBIXYLRDBZTAMZ-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
CID 57092162
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
(3-carboxy-2-chlorophenyl)mercury
CID 3029247
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
CID 84689054
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
CID 84791715

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid (CID 131146433) is 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid is Cc1sc2cccc(C(=O)O)c2c1Cl.
What is the InChIKey of 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid?
The InChIKey is KBIXYLRDBZTAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-5-9(11)8-6(10(12)13)3-2-4-7(8)14-5/h2-4H,1H3,(H,12,13).
What are the key properties of 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid?
3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid has a molecular weight of 226.68 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 131146433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).