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

C16H16N2O4S — CID 5095531

IUPACmethyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-21-13-6-4-3-5-10(13)11-7-14(19)18-16(12(11)8-17)23-9-15(20)22-2/h3-6,11H,7,9H2,1-2H3,(H,18,19)
InChIKeyNXYDQNQEOTVWTM-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.94
Rot. Bonds5

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

methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 5095531) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID5095531
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-21-13-6-4-3-5-10(13)11-7-14(19)18-16(12(11)8-17)23-9-15(20)22-2/h3-6,11H,7,9H2,1-2H3,(H,18,19)
InChIKeyNXYDQNQEOTVWTM-UHFFFAOYSA-N
XLogP1.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 1036358
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 126148901
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
2-[[(4S)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2437031
methyl 2-[[(4R)-5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 742112
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
CID 3547344

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 5095531) is methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1.
What is the InChIKey of methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is NXYDQNQEOTVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-21-13-6-4-3-5-10(13)11-7-14(19)18-16(12(11)8-17)23-9-15(20)22-2/h3-6,11H,7,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 332.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 5095531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).