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

C17H18N2O4S — CID 3120794

IUPACmethyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOc1ccc(C2CC(=O)NC(SCC(=O)OC)=C2C#N)cc1
InChIInChI=1S/C17H18N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-15(20)19-17(14(13)9-18)24-10-16(21)22-2/h4-7,13H,3,8,10H2,1-2H3,(H,19,20)
InChIKeyVKGINMOSKBSCDT-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.33
Rot. Bonds6

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

methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120794) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120794
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOc1ccc(C2CC(=O)NC(SCC(=O)OC)=C2C#N)cc1
InChIInChI=1S/C17H18N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-15(20)19-17(14(13)9-18)24-10-16(21)22-2/h4-7,13H,3,8,10H2,1-2H3,(H,19,20)
InChIKeyVKGINMOSKBSCDT-UHFFFAOYSA-N
XLogP2.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-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-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120794) is methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOc1ccc(C2CC(=O)NC(SCC(=O)OC)=C2C#N)cc1.
What is the InChIKey of methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is VKGINMOSKBSCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-3-23-12-6-4-11(5-7-12)13-8-15(20)19-17(14(13)9-18)24-10-16(21)22-2/h4-7,13H,3,8,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 346.41 g/mol, XLogP of 2.33, 6 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-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).