2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C30H20N4O4S — CID 23997420

About 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 23997420) has the molecular formula C30H20N4O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• PubChem CID: 23997420
• Molecular Formula: C30H20N4O4S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)n2)cc1
• InChI: InChI=1S/C30H20N4O4S/c1-37-22-13-8-18(9-14-22)23-15-10-20(17-31)29(33-23)39-26-16-27(35)34(30(26)36)21-11-6-19(7-12-21)28-32-24-4-2-3-5-25(24)38-28/h2-15,26H,16H2,1H3
• InChIKey: OIMKCBALUCMXQT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 109.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 23997420) is 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)n2)cc1.

What is the InChIKey of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The InChIKey is OIMKCBALUCMXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O4S/c1-37-22-13-8-18(9-14-22)23-15-10-20(17-31)29(33-23)39-26-16-27(35)34(30(26)36)21-11-6-19(7-12-21)28-32-24-4-2-3-5-25(24)38-28/h2-15,26H,16H2,1H3.

What are the key properties of 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 532.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 23997420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).