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

C25H30N4O6S — CID 135965992

IUPAC8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESC=Cc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=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)
InChIKeyMESSSKCLOHUDEH-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.59
Rot. Bonds8

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 Name8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135965992
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESC=Cc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=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)
InChIKeyMESSSKCLOHUDEH-UHFFFAOYSA-N
XLogP2.59
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).