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

C16H13ClN2O3S — CID 158434851

IUPACmethyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C)c2C#N)c1
InChIInChI=1S/C16H13ClN2O3S/c1-9-5-14(20)19-15(12(9)7-18)23-8-11-6-10(16(21)22-2)3-4-13(11)17/h3-6H,8H2,1-2H3,(H,19,20)
InChIKeyWEDIINMMXAERQX-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.29
Rot. Bonds4

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

methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate (PubChem CID 158434851) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
PubChem CID158434851
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Namemethyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C)c2C#N)c1
InChIInChI=1S/C16H13ClN2O3S/c1-9-5-14(20)19-15(12(9)7-18)23-8-11-6-10(16(21)22-2)3-4-13(11)17/h3-6H,8H2,1-2H3,(H,19,20)
InChIKeyWEDIINMMXAERQX-UHFFFAOYSA-N
XLogP3.29
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate (CID 158434851) is methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(Cl)c(CSc2[nH]c(=O)cc(C)c2C#N)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is WEDIINMMXAERQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-9-5-14(20)19-15(12(9)7-18)23-8-11-6-10(16(21)22-2)3-4-13(11)17/h3-6H,8H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
methyl 4-chloro-3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 348.81 g/mol, XLogP of 3.29, 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-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 158434851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).