(2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C31H26N2O5S — CID 3339397

About (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 3339397) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 3339397
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3cccs3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12
• InChI: InChI=1S/C31H26N2O5S/c1-18-6-4-9-21-24(31(37)38-17-26(34)27-10-5-15-39-27)16-25(32-28(18)21)19-11-13-20(14-12-19)33-29(35)22-7-2-3-8-23(22)30(33)36/h4-6,9-16,22-23H,2-3,7-8,17H2,1H3
• InChIKey: VOXBDJWJQZYVRG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 3339397) is (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3cccs3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12.

What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is VOXBDJWJQZYVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-18-6-4-9-21-24(31(37)38-17-26(34)27-10-5-15-39-27)16-25(32-28(18)21)19-11-13-20(14-12-19)33-29(35)22-7-2-3-8-23(22)30(33)36/h4-6,9-16,22-23H,2-3,7-8,17H2,1H3.

What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

(2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3339397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).