2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C31H22N2O4S — CID 146681689

About 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 146681689) has the molecular formula C31H22N2O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
• PubChem CID: 146681689
• Molecular Formula: C31H22N2O4S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
• SMILES: COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc4oc(=O)c(C(C)=O)cc4c3)n2)cc1
• InChI: InChI=1S/C31H22N2O4S/c1-19(34)25-15-23-14-20(8-13-29(23)37-31(25)35)18-38-30-27(17-32)26(21-6-4-3-5-7-21)16-28(33-30)22-9-11-24(36-2)12-10-22/h3-16H,18H2,1-2H3
• InChIKey: ZXDQNRSQHGPIHZ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 93.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
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-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 146681689) is 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc4oc(=O)c(C(C)=O)cc4c3)n2)cc1.

What is the InChIKey of 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The InChIKey is ZXDQNRSQHGPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O4S/c1-19(34)25-15-23-14-20(8-13-29(23)37-31(25)35)18-38-30-27(17-32)26(21-6-4-3-5-7-21)16-28(33-30)22-9-11-24(36-2)12-10-22/h3-16H,18H2,1-2H3.

What are the key properties of 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 518.59 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-2-oxochromen-6-yl)methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 146681689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).