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

C21H22N2O3S — CID 3454562

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

4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3454562) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• PubChem CID: 3454562
• Molecular Formula: C21H22N2O3S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.14
• IUPAC Name: 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• SMILES: C=C(C)CSC1=C(C#N)C(c2ccc(O)c(OC)c2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C21H22N2O3S/c1-12(2)11-27-21-14(10-22)19(13-7-8-16(24)18(9-13)26-3)20-15(23-21)5-4-6-17(20)25/h7-9,19,23-24H,1,4-6,11H2,2-3H3
• InChIKey: JVTRFVNFFGWXQA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3454562) is 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is C=C(C)CSC1=C(C#N)C(c2ccc(O)c(OC)c2)C2=C(CCCC2=O)N1.

What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

The InChIKey is JVTRFVNFFGWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12(2)11-27-21-14(10-22)19(13-7-8-16(24)18(9-13)26-3)20-15(23-21)5-4-6-17(20)25/h7-9,19,23-24H,1,4-6,11H2,2-3H3.

What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?

4-(4-hydroxy-3-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 382.49 g/mol, XLogP of 4.14, 5 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-(2-methylprop-2-enylsulfanyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3454562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).