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

C30H21N3O4S — CID 71594444

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

2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 71594444) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 71594444
• Molecular Formula: C30H21N3O4S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc2nc(Sc3ccccc3)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(C)cc43)cc2c1
• InChI: InChI=1S/C30H21N3O4S/c1-16-8-11-24-20(12-16)27-26(30(34)36-24)25(22(15-31)28(32)37-27)21-14-17-13-18(35-2)9-10-23(17)33-29(21)38-19-6-4-3-5-7-19/h3-14,25H,32H2,1-2H3
• InChIKey: CVVMECRWKLKTKS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 71594444) is 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2nc(Sc3ccccc3)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(C)cc43)cc2c1.

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

The InChIKey is CVVMECRWKLKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-16-8-11-24-20(12-16)27-26(30(34)36-24)25(22(15-31)28(32)37-27)21-14-17-13-18(35-2)9-10-23(17)33-29(21)38-19-6-4-3-5-7-19/h3-14,25H,32H2,1-2H3.

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

2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 519.58 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 71594444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).