2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C14H7F3N2S2 — CID 2726073

IUPAC2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC#CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H7F3N2S2/c1-2-5-21-13-9(8-18)10(14(15,16)17)7-11(19-13)12-4-3-6-20-12/h1,3-4,6-7H,5H2
InChIKeyPYTXDNIRJFSTAE-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.43
Rot. Bonds3

About 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2726073) has the molecular formula C14H7F3N2S2 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2726073
Molecular FormulaC14H7F3N2S2
Molecular Weight324.35 g/mol
Exact Mass324.00
IUPAC Name2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC#CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H7F3N2S2/c1-2-5-21-13-9(8-18)10(14(15,16)17)7-11(19-13)12-4-3-6-20-12/h1,3-4,6-7H,5H2
InChIKeyPYTXDNIRJFSTAE-UHFFFAOYSA-N
XLogP4.43
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile 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-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2726073) is 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is C#CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PYTXDNIRJFSTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2S2/c1-2-5-21-13-9(8-18)10(14(15,16)17)7-11(19-13)12-4-3-6-20-12/h1,3-4,6-7H,5H2.
What are the key properties of 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 324.35 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2726073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).