2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C31H23N3O3S — CID 71594276

About 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 71594276) has the molecular formula C31H23N3O3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 71594276
• Molecular Formula: C31H23N3O3S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: Cc1ccc(Sc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(C)cc32)cc1
• InChI: InChI=1S/C31H23N3O3S/c1-16-4-8-20(9-5-16)38-30-22(14-19-12-17(2)6-10-24(19)34-30)26-23(15-32)29(33)37-28-21-13-18(3)7-11-25(21)36-31(35)27(26)28/h4-14,26H,33H2,1-3H3
• InChIKey: UCOGITUTMABSKH-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 71594276) is 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1ccc(Sc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(C)cc32)cc1.

What is the InChIKey of 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is UCOGITUTMABSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O3S/c1-16-4-8-20(9-5-16)38-30-22(14-19-12-17(2)6-10-24(19)34-30)26-23(15-32)29(33)37-28-21-13-18(3)7-11-25(21)36-31(35)27(26)28/h4-14,26H,33H2,1-3H3.

What are the key properties of 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 517.61 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 71594276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).