2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H34N6O2S — CID 166971273

About 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971273) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 166971273
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCNSC)ncc4c3)cc2N=C(N)C1
• InChI: InChI=1S/C28H34N6O2S/c1-4-11-33(12-5-2)27(35)22-15-21-7-6-20(16-25(21)32-26(29)17-22)19-8-9-24-23(14-19)18-30-34(28(24)36)13-10-31-37-3/h6-9,14-16,18,31H,4-5,10-13,17H2,1-3H3,(H2,29,32)
• InChIKey: NPPUOXOUPGXGRG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971273) is 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCNSC)ncc4c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is NPPUOXOUPGXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-4-11-33(12-5-2)27(35)22-15-21-7-6-20(16-25(21)32-26(29)17-22)19-8-9-24-23(14-19)18-30-34(28(24)36)13-10-31-37-3/h6-9,14-16,18,31H,4-5,10-13,17H2,1-3H3,(H2,29,32).

What are the key properties of 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 518.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).