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

C19H22N2O3S — CID 2854935

IUPACpropan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-13-5-7-14(8-6-13)15-9-17(22)21-19(16(15)10-20)25-11-18(23)24-12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22)
InChIKeyHHJLDFVZJDBDPS-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.27
Rot. Bonds6

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

propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 2854935) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID2854935
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namepropan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-13-5-7-14(8-6-13)15-9-17(22)21-19(16(15)10-20)25-11-18(23)24-12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22)
InChIKeyHHJLDFVZJDBDPS-UHFFFAOYSA-N
XLogP3.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.27
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-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 2854935) is propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1.
What is the InChIKey of propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is HHJLDFVZJDBDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-13-5-7-14(8-6-13)15-9-17(22)21-19(16(15)10-20)25-11-18(23)24-12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22).
What are the key properties of propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 358.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 2854935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).