2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid

C13H12FNO4S2 — CID 146128219

IUPAC2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H12FNO4S2/c1-2-5-15(8-12(16)17)21(18,19)13-7-9-6-10(14)3-4-11(9)20-13/h2-4,6-7H,1,5,8H2,(H,16,17)
InChIKeyYEYSXPRNEXLMAI-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.30
Rot. Bonds6

About 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid

2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 146128219) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID146128219
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C13H12FNO4S2/c1-2-5-15(8-12(16)17)21(18,19)13-7-9-6-10(14)3-4-11(9)20-13/h2-4,6-7H,1,5,8H2,(H,16,17)
InChIKeyYEYSXPRNEXLMAI-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]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-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid (CID 146128219) is 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is YEYSXPRNEXLMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-2-5-15(8-12(16)17)21(18,19)13-7-9-6-10(14)3-4-11(9)20-13/h2-4,6-7H,1,5,8H2,(H,16,17).
What are the key properties of 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 329.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzothiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 146128219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).