methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate

C16H10ClF3N2O3S — CID 135187321

IUPACmethyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C16H10ClF3N2O3S/c1-25-15(24)8-2-3-12(17)9(4-8)7-26-14-10(6-21)11(16(18,19)20)5-13(23)22-14/h2-5H,7H2,1H3,(H,22,23)
InChIKeyOGAHIOOLUBOBDK-UHFFFAOYSA-N
MW402.78 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate

methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate (PubChem CID 135187321) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate
PubChem CID135187321
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Namemethyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C16H10ClF3N2O3S/c1-25-15(24)8-2-3-12(17)9(4-8)7-26-14-10(6-21)11(16(18,19)20)5-13(23)22-14/h2-5H,7H2,1H3,(H,22,23)
InChIKeyOGAHIOOLUBOBDK-UHFFFAOYSA-N
XLogP4.00
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 135187338
(2-chloro-6-fluorophenyl)methyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetate
CID 8126018
methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate
CID 135187360
methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
CID 135187851
4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 158434850
methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
CID 158434851
methyl 4-[(4S)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 124312766
methyl 4-[(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 124312768
methyl 4-[(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 124312773
methyl 4-[(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 124312775

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate (CID 135187321) is methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C(F)(F)F)c2C#N)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is OGAHIOOLUBOBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c1-25-15(24)8-2-3-12(17)9(4-8)7-26-14-10(6-21)11(16(18,19)20)5-13(23)22-14/h2-5H,7H2,1H3,(H,22,23).
What are the key properties of methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate?
methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 402.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135187321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).