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

C15H16N2O3S — CID 3120912

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCOc1cc(C2CC(=O)NC(SC)=C2C#N)ccc1O
InChIInChI=1S/C15H16N2O3S/c1-3-20-13-6-9(4-5-12(13)18)10-7-14(19)17-15(21-2)11(10)8-16/h4-6,10,18H,3,7H2,1-2H3,(H,17,19)
InChIKeyAQXLUIGUCPAAFU-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.49
Rot. Bonds4

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

4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3120912) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3120912
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCOc1cc(C2CC(=O)NC(SC)=C2C#N)ccc1O
InChIInChI=1S/C15H16N2O3S/c1-3-20-13-6-9(4-5-12(13)18)10-7-14(19)17-15(21-2)11(10)8-16/h4-6,10,18H,3,7H2,1-2H3,(H,17,19)
InChIKeyAQXLUIGUCPAAFU-UHFFFAOYSA-N
XLogP2.49
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3120912) is 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCOc1cc(C2CC(=O)NC(SC)=C2C#N)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is AQXLUIGUCPAAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-20-13-6-9(4-5-12(13)18)10-7-14(19)17-15(21-2)11(10)8-16/h4-6,10,18H,3,7H2,1-2H3,(H,17,19).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 304.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3120912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).