2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid

C14H13ClFNO3S — CID 62818654

IUPAC2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1sc2cc(F)ccc2c1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H13ClFNO3S/c1-14(2,13(19)20)17(3)12(18)11-10(15)8-5-4-7(16)6-9(8)21-11/h4-6H,1-3H3,(H,19,20)
InChIKeyIVTIEUWXVLJZQI-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.63
Rot. Bonds3

About 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid

2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 62818654) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID62818654
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Name2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1sc2cc(F)ccc2c1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C14H13ClFNO3S/c1-14(2,13(19)20)17(3)12(18)11-10(15)8-5-4-7(16)6-9(8)21-11/h4-6H,1-3H3,(H,19,20)
InChIKeyIVTIEUWXVLJZQI-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid (CID 62818654) is 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1sc2cc(F)ccc2c1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is IVTIEUWXVLJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-14(2,13(19)20)17(3)12(18)11-10(15)8-5-4-7(16)6-9(8)21-11/h4-6H,1-3H3,(H,19,20).
What are the key properties of 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 329.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).