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

C10H9NO2S — CID 131076269

IUPAC4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
SMILESCc1c(C(=O)O)cc(N)c2ccsc12
InChIInChI=1S/C10H9NO2S/c1-5-7(10(12)13)4-8(11)6-2-3-14-9(5)6/h2-4H,11H2,1H3,(H,12,13)
InChIKeyFUBYNTNTTCIMLL-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.49
Rot. Bonds1

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

4-amino-7-methyl-1-benzothiophene-6-carboxylic acid (PubChem CID 131076269) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
PubChem CID131076269
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
SMILESCc1c(C(=O)O)cc(N)c2ccsc12
InChIInChI=1S/C10H9NO2S/c1-5-7(10(12)13)4-8(11)6-2-3-14-9(5)6/h2-4H,11H2,1H3,(H,12,13)
InChIKeyFUBYNTNTTCIMLL-UHFFFAOYSA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787
6-iodo-7-methyl-1-benzothiophen-4-amine
CID 130870594
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
CID 131053790
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
4-amino-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131145165
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
7-bromo-6-ethyl-1-benzothiophen-4-amine
CID 131091615

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid (CID 131076269) is 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid is Cc1c(C(=O)O)cc(N)c2ccsc12.
What is the InChIKey of 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid?
The InChIKey is FUBYNTNTTCIMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-5-7(10(12)13)4-8(11)6-2-3-14-9(5)6/h2-4H,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid?
4-amino-7-methyl-1-benzothiophene-6-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-methyl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 131076269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).