(6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione

C27H15N5O2S2 — CID 159330834

About (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione

(6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione (PubChem CID 159330834) has the molecular formula C27H15N5O2S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione
• PubChem CID: 159330834
• Molecular Formula: C27H15N5O2S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.07
• IUPAC Name: (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione
• SMILES: O=C1/C(=C/C=C2N(c3cccs3)c3nc4ccccc4nc3N2c2cccs2)C(=O)c2ncccc21
• InChI: InChI=1S/C27H15N5O2S2/c33-24-16-6-3-13-28-23(16)25(34)17(24)11-12-20-31(21-9-4-14-35-21)26-27(32(20)22-10-5-15-36-22)30-19-8-2-1-7-18(19)29-26/h1-15H/b17-11-
• InChIKey: TWIPMHKBKHSLJW-BOPFTXTBSA-N
• XLogP: 6.28
• TPSA: 79.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione?

The IUPAC name of (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione (CID 159330834) is (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione.

What is the SMILES notation for (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione?

The canonical SMILES for (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione is O=C1/C(=C/C=C2N(c3cccs3)c3nc4ccccc4nc3N2c2cccs2)C(=O)c2ncccc21.

What is the InChIKey of (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione?

The InChIKey is TWIPMHKBKHSLJW-BOPFTXTBSA-N. The full InChI is InChI=1S/C27H15N5O2S2/c33-24-16-6-3-13-28-23(16)25(34)17(24)11-12-20-31(21-9-4-14-35-21)26-27(32(20)22-10-5-15-36-22)30-19-8-2-1-7-18(19)29-26/h1-15H/b17-11-.

What are the key properties of (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione?

(6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione has a molecular weight of 505.58 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione is sourced from PubChem (CID 159330834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).