2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid

C15H16FNO3S — CID 60829046

IUPAC2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FNO3S/c1-3-9(2)17(8-14(18)19)15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyNBYASBKBVNMFOY-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.37
Rot. Bonds5

About 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60829046) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID60829046
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FNO3S/c1-3-9(2)17(8-14(18)19)15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyNBYASBKBVNMFOY-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic 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-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 60829046) is 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is NBYASBKBVNMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-3-9(2)17(8-14(18)19)15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60829046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).