(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C12H8ClF2NO2S2 — CID 55379410

IUPAC(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)s1)c1cccnc1SC(F)F
InChIInChI=1S/C12H8ClF2NO2S2/c13-9-4-3-7(19-9)6-18-11(17)8-2-1-5-16-10(8)20-12(14)15/h1-5,12H,6H2
InChIKeySTGGTEFKSIONPZ-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.47
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55379410) has the molecular formula C12H8ClF2NO2S2 and a molecular weight of 335.78 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55379410
Molecular FormulaC12H8ClF2NO2S2
Molecular Weight335.78 g/mol
Exact Mass334.97
IUPAC Name(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)s1)c1cccnc1SC(F)F
InChIInChI=1S/C12H8ClF2NO2S2/c13-9-4-3-7(19-9)6-18-11(17)8-2-1-5-16-10(8)20-12(14)15/h1-5,12H,6H2
InChIKeySTGGTEFKSIONPZ-UHFFFAOYSA-N
XLogP4.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373720
2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
(2-Chlorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2417464
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2431489
2-(5-Chlorothiophen-2-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2443498
(2-Chloro-6-fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2458296
2-Oxo-2-(thiophen-2-yl)ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2336405
2-(4-Methyl-1,3-thiazol-5-yl)ethyl pyridine-3-carboxylate;hydrochloride
CID 6603528

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55379410) is (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is O=C(OCc1ccc(Cl)s1)c1cccnc1SC(F)F.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is STGGTEFKSIONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO2S2/c13-9-4-3-7(19-9)6-18-11(17)8-2-1-5-16-10(8)20-12(14)15/h1-5,12H,6H2.
What are the key properties of (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
(5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 335.78 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55379410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).