7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid

C9H7NO2S2 — CID 130788787

IUPAC7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
SMILESNc1cc(C(=O)O)c(S)c2ccsc12
InChIInChI=1S/C9H7NO2S2/c10-6-3-5(9(11)12)7(13)4-1-2-14-8(4)6/h1-3,13H,10H2,(H,11,12)
InChIKeyWCISZBAWAPFFLW-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.47
Rot. Bonds1

About 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid

7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid (PubChem CID 130788787) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
PubChem CID130788787
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
SMILESNc1cc(C(=O)O)c(S)c2ccsc12
InChIInChI=1S/C9H7NO2S2/c10-6-3-5(9(11)12)7(13)4-1-2-14-8(4)6/h1-3,13H,10H2,(H,11,12)
InChIKeyWCISZBAWAPFFLW-UHFFFAOYSA-N
XLogP2.47
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
CID 131076269
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
7-amino-5-sulfanyl-1-benzothiophen-4-ol
CID 130792503
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
6-amino-7-sulfanyl-1-benzothiophen-4-ol
CID 130971932
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
CID 131053790
2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid (CID 130788787) is 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid is Nc1cc(C(=O)O)c(S)c2ccsc12.
What is the InChIKey of 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is WCISZBAWAPFFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c10-6-3-5(9(11)12)7(13)4-1-2-14-8(4)6/h1-3,13H,10H2,(H,11,12).
What are the key properties of 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid?
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 130788787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).