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

C10H7ClO2S — CID 2794614

IUPAC5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(Cl)cc12
InChIInChI=1S/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyKEYCXZNZFABITO-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds1

About 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid

5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 2794614) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID2794614
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(Cl)cc12
InChIInChI=1S/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeyKEYCXZNZFABITO-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 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid (CID 2794614) is 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is KEYCXZNZFABITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid?
5-chloro-3-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 5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 2794614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).