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

C17H17ClN2O3S — CID 3120887

IUPACpropan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C17H17ClN2O3S/c1-10(2)23-16(22)9-24-17-13(8-19)12(7-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,10,12H,7,9H2,1-2H3,(H,20,21)
InChIKeyHXZFGCDXLXMQNJ-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.36
Rot. Bonds5

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

propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3120887) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3120887
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namepropan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C17H17ClN2O3S/c1-10(2)23-16(22)9-24-17-13(8-19)12(7-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,10,12H,7,9H2,1-2H3,(H,20,21)
InChIKeyHXZFGCDXLXMQNJ-UHFFFAOYSA-N
XLogP3.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3120887) is propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CC(C)OC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1.
What is the InChIKey of propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is HXZFGCDXLXMQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10(2)23-16(22)9-24-17-13(8-19)12(7-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,10,12H,7,9H2,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 364.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3120887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).