methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C16H16N2O3S — CID 3120825

IUPACmethyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)CC(=O)N1
InChIInChI=1S/C16H16N2O3S/c1-10-3-5-11(6-4-10)12-7-14(19)18-16(13(12)8-17)22-9-15(20)21-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)
InChIKeySKRHUYIAOHIWSN-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120825) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120825
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)CC(=O)N1
InChIInChI=1S/C16H16N2O3S/c1-10-3-5-11(6-4-10)12-7-14(19)18-16(13(12)8-17)22-9-15(20)21-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)
InChIKeySKRHUYIAOHIWSN-UHFFFAOYSA-N
XLogP2.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120825) is methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)CC(=O)N1.
What is the InChIKey of methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is SKRHUYIAOHIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-3-5-11(6-4-10)12-7-14(19)18-16(13(12)8-17)22-9-15(20)21-2/h3-6,12H,7,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 316.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).