2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one

C23H27IN4O6S — CID 135965963

About 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135965963) has the molecular formula C23H27IN4O6S and a molecular weight of 614.46 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one
• PubChem CID: 135965963
• Molecular Formula: C23H27IN4O6S
• Molecular Weight: 614.46 g/mol
• Exact Mass: 614.07
• IUPAC Name: 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one
• SMILES: CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(I)c(OC)cc(OC)c2c(=O)[nH]1
• InChI: InChI=1S/C23H27IN4O6S/c1-5-34-16-7-6-14(35(30,31)28-10-8-27(2)9-11-28)12-15(16)22-25-21-19(23(29)26-22)17(32-3)13-18(33-4)20(21)24/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26,29)
• InChIKey: QKZNLRUGWFXJAI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 114.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one?

The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one (CID 135965963) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(I)c(OC)cc(OC)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one?

The InChIKey is QKZNLRUGWFXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O6S/c1-5-34-16-7-6-14(35(30,31)28-10-8-27(2)9-11-28)12-15(16)22-25-21-19(23(29)26-22)17(32-3)13-18(33-4)20(21)24/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26,29).

What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one?

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 614.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).