7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid

C10H8ClNO2S — CID 82374560

IUPAC7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(N)c2sc(C(=O)O)cc2c1Cl
InChIInChI=1S/C10H8ClNO2S/c1-4-2-6(12)9-5(8(4)11)3-7(15-9)10(13)14/h2-3H,12H2,1H3,(H,13,14)
InChIKeyKOYSBRDXRUDQON-UHFFFAOYSA-N
MW241.70 g/mol
LogP3.14
Rot. Bonds1

About 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid

7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 82374560) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID82374560
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(N)c2sc(C(=O)O)cc2c1Cl
InChIInChI=1S/C10H8ClNO2S/c1-4-2-6(12)9-5(8(4)11)3-7(15-9)10(13)14/h2-3H,12H2,1H3,(H,13,14)
InChIKeyKOYSBRDXRUDQON-UHFFFAOYSA-N
XLogP3.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid (CID 82374560) is 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid is Cc1cc(N)c2sc(C(=O)O)cc2c1Cl.
What is the InChIKey of 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is KOYSBRDXRUDQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-4-2-6(12)9-5(8(4)11)3-7(15-9)10(13)14/h2-3H,12H2,1H3,(H,13,14).
What are the key properties of 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid?
7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 241.70 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).