(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C16H18N2O3S — CID 740695

IUPAC(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCOc1cc([C@@H]2CC(=O)NC(SCC)=C2C#N)ccc1O
InChIInChI=1S/C16H18N2O3S/c1-3-21-14-7-10(5-6-13(14)19)11-8-15(20)18-16(22-4-2)12(11)9-17/h5-7,11,19H,3-4,8H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyRIIWFUFDUQJMPA-NSHDSACASA-N
MW318.40 g/mol
LogP2.88
Rot. Bonds5

About (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 740695) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID740695
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCOc1cc([C@@H]2CC(=O)NC(SCC)=C2C#N)ccc1O
InChIInChI=1S/C16H18N2O3S/c1-3-21-14-7-10(5-6-13(14)19)11-8-15(20)18-16(22-4-2)12(11)9-17/h5-7,11,19H,3-4,8H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyRIIWFUFDUQJMPA-NSHDSACASA-N
XLogP2.88
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120912
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4S)-4-(4-ethoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740430
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120794
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136833938
2-[[5-cyano-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142253
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 721560
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 126328541
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1387209

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 740695) is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCOc1cc([C@@H]2CC(=O)NC(SCC)=C2C#N)ccc1O.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is RIIWFUFDUQJMPA-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-21-14-7-10(5-6-13(14)19)11-8-15(20)18-16(22-4-2)12(11)9-17/h5-7,11,19H,3-4,8H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).