9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C24H26ClN5OS — CID 56945273

About 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945273) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 56945273
• Molecular Formula: C24H26ClN5OS
• Molecular Weight: 468.03 g/mol
• Exact Mass: 467.15
• IUPAC Name: 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
• InChI: InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
• InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945273) is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C.

What is the InChIKey of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is ABXJJVJJEAFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29).

What are the key properties of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 468.03 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).