7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid

C10H7ClO2S — CID 118444652

IUPAC7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(Cl)c2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H7ClO2S/c1-5-2-6-4-8(10(12)13)14-9(6)7(11)3-5/h2-4H,1H3,(H,12,13)
InChIKeyPREDBQDTPAFFCA-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds1

About 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid

7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 118444652) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID118444652
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(Cl)c2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H7ClO2S/c1-5-2-6-4-8(10(12)13)14-9(6)7(11)3-5/h2-4H,1H3,(H,12,13)
InChIKeyPREDBQDTPAFFCA-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid (CID 118444652) is 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid is Cc1cc(Cl)c2sc(C(=O)O)cc2c1.
What is the InChIKey of 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is PREDBQDTPAFFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-5-2-6-4-8(10(12)13)14-9(6)7(11)3-5/h2-4H,1H3,(H,12,13).
What are the key properties of 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
7-chloro-5-methyl-1-benzothiophene-2-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 7-chloro-5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 118444652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).