3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate

C19H18F3NO4S2 — CID 145473465

IUPAC3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC(CC(=O)O)NSc1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C16H15NO2S2.C3H3F3O2/c1-12(11-15(18)19)17-21-16-10-9-14(20-16)8-7-13-5-3-2-4-6-13;1-2(7)8-3(4,5)6/h2-6,9-10,12,17H,11H2,1H3,(H,18,19);1H3
InChIKeyZPADIXZQIQVTQL-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.68
Rot. Bonds5

About 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate

3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate (PubChem CID 145473465) has the molecular formula C19H18F3NO4S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate.

Molecular Properties

Compound Name3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate
PubChem CID145473465
Molecular FormulaC19H18F3NO4S2
Molecular Weight445.48 g/mol
Exact Mass445.06
IUPAC Name3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC(CC(=O)O)NSc1ccc(C#Cc2ccccc2)s1
InChIInChI=1S/C16H15NO2S2.C3H3F3O2/c1-12(11-15(18)19)17-21-16-10-9-14(20-16)8-7-13-5-3-2-4-6-13;1-2(7)8-3(4,5)6/h2-6,9-10,12,17H,11H2,1H3,(H,18,19);1H3
InChIKeyZPADIXZQIQVTQL-UHFFFAOYSA-N
XLogP4.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate 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-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate?
The IUPAC name of 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate (CID 145473465) is 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate.
What is the SMILES notation for 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate?
The canonical SMILES for 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate is CC(=O)OC(F)(F)F.CC(CC(=O)O)NSc1ccc(C#Cc2ccccc2)s1.
What is the InChIKey of 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate?
The InChIKey is ZPADIXZQIQVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2.C3H3F3O2/c1-12(11-15(18)19)17-21-16-10-9-14(20-16)8-7-13-5-3-2-4-6-13;1-2(7)8-3(4,5)6/h2-6,9-10,12,17H,11H2,1H3,(H,18,19);1H3.
What are the key properties of 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate?
3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate has a molecular weight of 445.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-phenylethynyl)thiophen-2-yl]sulfanylamino]butanoic acid;trifluoromethyl acetate is sourced from PubChem (CID 145473465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).