4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid

C9H7NO2S2 — CID 130969907

IUPAC4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESNc1ccc(C(=O)O)c2sc(S)cc12
InChIInChI=1S/C9H7NO2S2/c10-6-2-1-4(9(11)12)8-5(6)3-7(13)14-8/h1-3,13H,10H2,(H,11,12)
InChIKeyZMWWSVABPCAFAE-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.47
Rot. Bonds1

About 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid

4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 130969907) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID130969907
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESNc1ccc(C(=O)O)c2sc(S)cc12
InChIInChI=1S/C9H7NO2S2/c10-6-2-1-4(9(11)12)8-5(6)3-7(13)14-8/h1-3,13H,10H2,(H,11,12)
InChIKeyZMWWSVABPCAFAE-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-iodo-1-benzothiophene-2-thiol
CID 130951779
2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130970849
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
7-amino-2-hydroxy-1-benzothiophene-6-carboxylic acid
CID 131034306
CID 144689894
CID 144689894
3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
CID 19359022
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 130969907) is 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid is Nc1ccc(C(=O)O)c2sc(S)cc12.
What is the InChIKey of 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is ZMWWSVABPCAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c10-6-2-1-4(9(11)12)8-5(6)3-7(13)14-8/h1-3,13H,10H2,(H,11,12).
What are the key properties of 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid?
4-amino-2-sulfanyl-1-benzothiophene-7-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 4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130969907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).