6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

C25H20N4O2S — CID 167045446

About 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde

6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (PubChem CID 167045446) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
• PubChem CID: 167045446
• Molecular Formula: C25H20N4O2S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.13
• IUPAC Name: 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde
• SMILES: O=Cc1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3nccn3C3CC3)n1)CC2
• InChI: InChI=1S/C25H20N4O2S/c30-15-18-14-16-10-12-29(22-7-2-1-4-19(22)23(16)32-18)25(31)21-6-3-5-20(27-21)24-26-11-13-28(24)17-8-9-17/h1-7,11,13-15,17H,8-10,12H2
• InChIKey: JTPOLUQVDZTARN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The IUPAC name of 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde (CID 167045446) is 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde.

What is the SMILES notation for 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The canonical SMILES for 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is O=Cc1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3nccn3C3CC3)n1)CC2.

What is the InChIKey of 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

The InChIKey is JTPOLUQVDZTARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-15-18-14-16-10-12-29(22-7-2-1-4-19(22)23(16)32-18)25(31)21-6-3-5-20(27-21)24-26-11-13-28(24)17-8-9-17/h1-7,11,13-15,17H,8-10,12H2.

What are the key properties of 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde?

6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde has a molecular weight of 440.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1-cyclopropylimidazol-2-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbaldehyde is sourced from PubChem (CID 167045446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).