2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3NO3S2 — CID 79257977

IUPAC2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CSCc1cccs1
InChIInChI=1S/C11H12F3NO3S2/c12-11(13,14)7-15(4-10(17)18)9(16)6-19-5-8-2-1-3-20-8/h1-3H,4-7H2,(H,17,18)
InChIKeyWPWKHCPJVOFSJI-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.46
Rot. Bonds7

About 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257977) has the molecular formula C11H12F3NO3S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257977
Molecular FormulaC11H12F3NO3S2
Molecular Weight327.35 g/mol
Exact Mass327.02
IUPAC Name2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CSCc1cccs1
InChIInChI=1S/C11H12F3NO3S2/c12-11(13,14)7-15(4-10(17)18)9(16)6-19-5-8-2-1-3-20-8/h1-3H,4-7H2,(H,17,18)
InChIKeyWPWKHCPJVOFSJI-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)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-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257977) is 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)CSCc1cccs1.
What is the InChIKey of 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WPWKHCPJVOFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S2/c12-11(13,14)7-15(4-10(17)18)9(16)6-19-5-8-2-1-3-20-8/h1-3H,4-7H2,(H,17,18).
What are the key properties of 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 327.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).