7-amino-6-chloro-1-benzothiophene-4-carboxylic acid

C9H6ClNO2S — CID 130865309

IUPAC7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)O)c2ccsc12
InChIInChI=1S/C9H6ClNO2S/c10-6-3-5(9(12)13)4-1-2-14-8(4)7(6)11/h1-3H,11H2,(H,12,13)
InChIKeyYILXMGBBNCVECM-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.84
Rot. Bonds1

About 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid

7-amino-6-chloro-1-benzothiophene-4-carboxylic acid (PubChem CID 130865309) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
PubChem CID130865309
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)O)c2ccsc12
InChIInChI=1S/C9H6ClNO2S/c10-6-3-5(9(12)13)4-1-2-14-8(4)7(6)11/h1-3H,11H2,(H,12,13)
InChIKeyYILXMGBBNCVECM-UHFFFAOYSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dichloro-1-benzothiophen-7-amine
CID 131198058
4-chloro-1-benzothiophene-6,7-diamine
CID 131191037
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787
4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
CID 131076269
4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
CID 142641737
6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
5,6-dichloro-1-benzothiophene-7-carboxylic acid
CID 130926256
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
5-chloro-7-methyl-1-benzothiophen-6-amine
CID 130969770
1-benzothiophene-4,6-dicarboxylic acid
CID 139992435

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid (CID 130865309) is 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid is Nc1c(Cl)cc(C(=O)O)c2ccsc12.
What is the InChIKey of 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid?
The InChIKey is YILXMGBBNCVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-6-3-5(9(12)13)4-1-2-14-8(4)7(6)11/h1-3H,11H2,(H,12,13).
What are the key properties of 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid?
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid has a molecular weight of 227.67 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 130865309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).