(2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C31H21ClN2O5S — CID 4246567

About (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4246567) has the molecular formula C31H21ClN2O5S and a molecular weight of 569.04 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4246567
• Molecular Formula: C31H21ClN2O5S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.09
• IUPAC Name: (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2ccc(Cl)cc12)c1cccs1
• InChI: InChI=1S/C31H21ClN2O5S/c32-19-7-10-23-21(13-19)22(31(38)39-15-25(35)26-2-1-11-40-26)14-24(33-23)16-5-8-20(9-6-16)34-29(36)27-17-3-4-18(12-17)28(27)30(34)37/h1-11,13-14,17-18,27-28H,12,15H2
• InChIKey: IJOGZCJZBZZHED-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 93.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4246567) is (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2ccc(Cl)cc12)c1cccs1.

What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is IJOGZCJZBZZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O5S/c32-19-7-10-23-21(13-19)22(31(38)39-15-25(35)26-2-1-11-40-26)14-24(33-23)16-5-8-20(9-6-16)34-29(36)27-17-3-4-18(12-17)28(27)30(34)37/h1-11,13-14,17-18,27-28H,12,15H2.

What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

(2-oxo-2-thiophen-2-ylethyl) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 569.04 g/mol, XLogP of 5.97, 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) 6-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4246567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).