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

C25H30N4O6S — CID 135965992

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

8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135965992) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• PubChem CID: 135965992
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• SMILES: C=Cc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H30N4O6S/c1-6-17-20(33-4)15-21(34-5)22-23(17)26-24(27-25(22)30)18-14-16(8-9-19(18)35-7-2)36(31,32)29-12-10-28(3)11-13-29/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,26,27,30)
• InChIKey: MESSSKCLOHUDEH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 114.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 135965992) is 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

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

The canonical SMILES for 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is C=Cc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.

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

The InChIKey is MESSSKCLOHUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-6-17-20(33-4)15-21(34-5)22-23(17)26-24(27-25(22)30)18-14-16(8-9-19(18)35-7-2)36(31,32)29-12-10-28(3)11-13-29/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,26,27,30).

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

8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 514.60 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).