6,7-diamino-1-benzothiophene-3-carboxylic acid

C9H8N2O2S — CID 131091449

IUPAC6,7-diamino-1-benzothiophene-3-carboxylic acid
SMILESNc1ccc2c(C(=O)O)csc2c1N
InChIInChI=1S/C9H8N2O2S/c10-6-2-1-4-5(9(12)13)3-14-8(4)7(6)11/h1-3H,10-11H2,(H,12,13)
InChIKeyCNYISQFNEZULTA-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.76
Rot. Bonds1

About 6,7-diamino-1-benzothiophene-3-carboxylic acid

6,7-diamino-1-benzothiophene-3-carboxylic acid (PubChem CID 131091449) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 6,7-diamino-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6,7-diamino-1-benzothiophene-3-carboxylic acid
PubChem CID131091449
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name6,7-diamino-1-benzothiophene-3-carboxylic acid
SMILESNc1ccc2c(C(=O)O)csc2c1N
InChIInChI=1S/C9H8N2O2S/c10-6-2-1-4-5(9(12)13)3-14-8(4)7(6)11/h1-3H,10-11H2,(H,12,13)
InChIKeyCNYISQFNEZULTA-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
5-amino-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130788650
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
3,4-diamino-2-chlorobenzoic acid
CID 154372958
4-amino-5-(4-carboxybutyl)thiophene-3-carboxylic acid
CID 13055938
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
5,6-diaminonaphthalene-1,2,3,4-tetracarboxylic acid
CID 137331715
3,4-diamino-2-(hydroxymethyl)benzoic acid
CID 163777335
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130944004

Frequently Asked Questions

What is the IUPAC name of 6,7-diamino-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6,7-diamino-1-benzothiophene-3-carboxylic acid (CID 131091449) is 6,7-diamino-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6,7-diamino-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6,7-diamino-1-benzothiophene-3-carboxylic acid is Nc1ccc2c(C(=O)O)csc2c1N.
What is the InChIKey of 6,7-diamino-1-benzothiophene-3-carboxylic acid?
The InChIKey is CNYISQFNEZULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-6-2-1-4-5(9(12)13)3-14-8(4)7(6)11/h1-3H,10-11H2,(H,12,13).
What are the key properties of 6,7-diamino-1-benzothiophene-3-carboxylic acid?
6,7-diamino-1-benzothiophene-3-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diamino-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 131091449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).