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

C18H20N2O3S — CID 3120906

IUPACmethyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)12-4-6-13(7-5-12)14-8-16(21)20-18(15(14)9-19)24-10-17(22)23-3/h4-7,11,14H,8,10H2,1-3H3,(H,20,21)
InChIKeyVOQXMAJPETWBBZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.05
Rot. Bonds5

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

methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120906) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120906
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)12-4-6-13(7-5-12)14-8-16(21)20-18(15(14)9-19)24-10-17(22)23-3/h4-7,11,14H,8,10H2,1-3H3,(H,20,21)
InChIKeyVOQXMAJPETWBBZ-UHFFFAOYSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-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-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120906) is methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1.
What is the InChIKey of methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is VOQXMAJPETWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(2)12-4-6-13(7-5-12)14-8-16(21)20-18(15(14)9-19)24-10-17(22)23-3/h4-7,11,14H,8,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 344.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).