6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid

C9H5IO2S2 — CID 130900271

IUPAC6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(S)c(I)ccc12
InChIInChI=1S/C9H5IO2S2/c10-6-2-1-4-5(9(11)12)3-14-8(4)7(6)13/h1-3,13H,(H,11,12)
InChIKeyCQAAGXJLLNDSOX-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.49
Rot. Bonds1

About 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid

6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid (PubChem CID 130900271) has the molecular formula C9H5IO2S2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
PubChem CID130900271
Molecular FormulaC9H5IO2S2
Molecular Weight336.18 g/mol
Exact Mass335.88
IUPAC Name6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(S)c(I)ccc12
InChIInChI=1S/C9H5IO2S2/c10-6-2-1-4-5(9(11)12)3-14-8(4)7(6)13/h1-3,13H,(H,11,12)
InChIKeyCQAAGXJLLNDSOX-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-iodo-7-sulfanyl-1-benzothiophene-3-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

6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
6-iodo-3-methoxy-1-benzothiophene-7-thiol
CID 130839599
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130944004
5-amino-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130788650
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
5-(3-carboxy-4-iodobenzoyl)-2-iodobenzoic acid
CID 144854938
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219795
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid (CID 130900271) is 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2c(S)c(I)ccc12.
What is the InChIKey of 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is CQAAGXJLLNDSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IO2S2/c10-6-2-1-4-5(9(11)12)3-14-8(4)7(6)13/h1-3,13H,(H,11,12).
What are the key properties of 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 336.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130900271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).