1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid

C16H14F3N3O2S2 — CID 162622063

IUPAC1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
SMILESCC(N)c1cccs1.O=C(O)c1nsc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H5F3N2O2S.C6H9NS/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8;1-5(7)6-3-2-4-8-6/h1-4H,(H,16,17);2-5H,7H2,1H3
InChIKeyXESYUFCLNKQJKM-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.69
Rot. Bonds3

About 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid

1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid (PubChem CID 162622063) has the molecular formula C16H14F3N3O2S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
PubChem CID162622063
Molecular FormulaC16H14F3N3O2S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC Name1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
SMILESCC(N)c1cccs1.O=C(O)c1nsc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H5F3N2O2S.C6H9NS/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8;1-5(7)6-3-2-4-8-6/h1-4H,(H,16,17);2-5H,7H2,1H3
InChIKeyXESYUFCLNKQJKM-UHFFFAOYSA-N
XLogP4.69
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic 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 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The IUPAC name of 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid (CID 162622063) is 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The canonical SMILES for 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid is CC(N)c1cccs1.O=C(O)c1nsc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The InChIKey is XESYUFCLNKQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2S.C6H9NS/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8;1-5(7)6-3-2-4-8-6/h1-4H,(H,16,17);2-5H,7H2,1H3.
What are the key properties of 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 162622063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).