4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one

C26H27N5O4S — CID 159465755

About 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one (PubChem CID 159465755) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one
• PubChem CID: 159465755
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one
• SMILES: COc1cc2nc(=S)n(CCCC(=O)c3cc4cc(C(=O)N5CCC5)ccc4[nH]3)c(N)c2cc1OC
• InChI: InChI=1S/C26H27N5O4S/c1-34-22-13-17-19(14-23(22)35-2)29-26(36)31(24(17)27)10-3-5-21(32)20-12-16-11-15(6-7-18(16)28-20)25(33)30-8-4-9-30/h6-7,11-14,28H,3-5,8-10,27H2,1-2H3
• InChIKey: RHGXUIFZQYSZOT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one (CID 159465755) is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one.

What is the SMILES notation for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The canonical SMILES for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one is COc1cc2nc(=S)n(CCCC(=O)c3cc4cc(C(=O)N5CCC5)ccc4[nH]3)c(N)c2cc1OC.

What is the InChIKey of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The InChIKey is RHGXUIFZQYSZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-34-22-13-17-19(14-23(22)35-2)29-26(36)31(24(17)27)10-3-5-21(32)20-12-16-11-15(6-7-18(16)28-20)25(33)30-8-4-9-30/h6-7,11-14,28H,3-5,8-10,27H2,1-2H3.

What are the key properties of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one has a molecular weight of 505.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one is sourced from PubChem (CID 159465755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).