4-amino-5-chloro-1-benzothiophene-3-carboxylic acid

C9H6ClNO2S — CID 130803459

IUPAC4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
SMILESNc1c(Cl)ccc2scc(C(=O)O)c12
InChIInChI=1S/C9H6ClNO2S/c10-5-1-2-6-7(8(5)11)4(3-14-6)9(12)13/h1-3H,11H2,(H,12,13)
InChIKeyOJWDUYPEJZNFLO-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.84
Rot. Bonds1

About 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid

4-amino-5-chloro-1-benzothiophene-3-carboxylic acid (PubChem CID 130803459) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
PubChem CID130803459
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
SMILESNc1c(Cl)ccc2scc(C(=O)O)c12
InChIInChI=1S/C9H6ClNO2S/c10-5-1-2-6-7(8(5)11)4(3-14-6)9(12)13/h1-3H,11H2,(H,12,13)
InChIKeyOJWDUYPEJZNFLO-UHFFFAOYSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid (CID 130803459) is 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid is Nc1c(Cl)ccc2scc(C(=O)O)c12.
What is the InChIKey of 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid?
The InChIKey is OJWDUYPEJZNFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-5-1-2-6-7(8(5)11)4(3-14-6)9(12)13/h1-3H,11H2,(H,12,13).
What are the key properties of 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid?
4-amino-5-chloro-1-benzothiophene-3-carboxylic acid has a molecular weight of 227.67 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130803459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).