4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H18N2O3S — CID 3840867

IUPAC4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C18H18N2O3S/c1-23-15-8-10(6-7-13(15)21)16-11(9-19)18(24-2)20-12-4-3-5-14(22)17(12)16/h6-8,16,20-21H,3-5H2,1-2H3
InChIKeyGNFSYWLSJRQLFR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.19
Rot. Bonds3

About 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3840867) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3840867
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C18H18N2O3S/c1-23-15-8-10(6-7-13(15)21)16-11(9-19)18(24-2)20-12-4-3-5-14(22)17(12)16/h6-8,16,20-21H,3-5H2,1-2H3
InChIKeyGNFSYWLSJRQLFR-UHFFFAOYSA-N
XLogP3.19
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3840867) is 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is GNFSYWLSJRQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-15-8-10(6-7-13(15)21)16-11(9-19)18(24-2)20-12-4-3-5-14(22)17(12)16/h6-8,16,20-21H,3-5H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3840867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).