3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid

C10H11F2NO5S2 — CID 119362638

IUPAC3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO5S2/c1-13(4-2-7(14)15)9(16)8-6(3-5-19-8)20(17,18)10(11)12/h3,5,10H,2,4H2,1H3,(H,14,15)
InChIKeyBVSKKUXNHORNGL-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.29
Rot. Bonds6

About 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid

3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119362638) has the molecular formula C10H11F2NO5S2 and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid
PubChem CID119362638
Molecular FormulaC10H11F2NO5S2
Molecular Weight327.33 g/mol
Exact Mass327.00
IUPAC Name3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO5S2/c1-13(4-2-7(14)15)9(16)8-6(3-5-19-8)20(17,18)10(11)12/h3,5,10H,2,4H2,1H3,(H,14,15)
InChIKeyBVSKKUXNHORNGL-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic 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 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid (CID 119362638) is 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1sccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is BVSKKUXNHORNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO5S2/c1-13(4-2-7(14)15)9(16)8-6(3-5-19-8)20(17,18)10(11)12/h3,5,10H,2,4H2,1H3,(H,14,15).
What are the key properties of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid?
3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 327.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).