2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H11F3N2O5S — CID 79801784

IUPAC2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NC1C=CS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c1-8(6(15)16,9(10,11)12)14-7(17)13-5-2-3-20(18,19)4-5/h2-3,5H,4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPPQCOFMAEXMWOW-UHFFFAOYSA-N
MW316.26 g/mol
LogP0.00
Rot. Bonds3

About 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801784) has the molecular formula C9H11F3N2O5S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801784
Molecular FormulaC9H11F3N2O5S
Molecular Weight316.26 g/mol
Exact Mass316.03
IUPAC Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NC1C=CS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c1-8(6(15)16,9(10,11)12)14-7(17)13-5-2-3-20(18,19)4-5/h2-3,5H,4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyPPQCOFMAEXMWOW-UHFFFAOYSA-N
XLogP0.00
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-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-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801784) is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NC1C=CS(=O)(=O)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PPQCOFMAEXMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5S/c1-8(6(15)16,9(10,11)12)14-7(17)13-5-2-3-20(18,19)4-5/h2-3,5H,4H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 316.26 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).