ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate

C13H9F3N4O2S3 — CID 2746380

IUPACethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2nnc(SC)s2)nc1C(F)(F)F
InChIInChI=1S/C13H9F3N4O2S3/c1-3-22-10(21)7-4-6(5-17)9(18-8(7)13(14,15)16)24-12-20-19-11(23-2)25-12/h4H,3H2,1-2H3
InChIKeyQWWBLWPVERVWOX-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.87
Rot. Bonds5

About ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746380) has the molecular formula C13H9F3N4O2S3 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746380
Molecular FormulaC13H9F3N4O2S3
Molecular Weight406.44 g/mol
Exact Mass405.98
IUPAC Nameethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Sc2nnc(SC)s2)nc1C(F)(F)F
InChIInChI=1S/C13H9F3N4O2S3/c1-3-22-10(21)7-4-6(5-17)9(18-8(7)13(14,15)16)24-12-20-19-11(23-2)25-12/h4H,3H2,1-2H3
InChIKeyQWWBLWPVERVWOX-UHFFFAOYSA-N
XLogP3.87
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746380) is ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Sc2nnc(SC)s2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is QWWBLWPVERVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S3/c1-3-22-10(21)7-4-6(5-17)9(18-8(7)13(14,15)16)24-12-20-19-11(23-2)25-12/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).