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

C16H16N2O4S — CID 3120891

IUPACmethyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-21-11-5-3-4-10(6-11)12-7-14(19)18-16(13(12)8-17)23-9-15(20)22-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)
InChIKeyBFYRUYKJNSQQER-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.94
Rot. Bonds5

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

methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120891) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120891
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
InChIInChI=1S/C16H16N2O4S/c1-21-11-5-3-4-10(6-11)12-7-14(19)18-16(13(12)8-17)23-9-15(20)22-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)
InChIKeyBFYRUYKJNSQQER-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120891) is methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1.
What is the InChIKey of methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is BFYRUYKJNSQQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-21-11-5-3-4-10(6-11)12-7-14(19)18-16(13(12)8-17)23-9-15(20)22-2/h3-6,12H,7,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[5-cyano-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-4-(3-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-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).