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

C24H30N4O6S — CID 135966079

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C24H30N4O6S/c1-6-34-18-8-7-16(35(30,31)28-11-9-27(3)10-12-28)13-17(18)23-25-22-15(2)19(32-4)14-20(33-5)21(22)24(29)26-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,26,29)
InChIKeyRRICUKKQSMGKMH-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.25
Rot. Bonds7

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

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one (PubChem CID 135966079) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one
PubChem CID135966079
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C24H30N4O6S/c1-6-34-18-8-7-16(35(30,31)28-11-9-27(3)10-12-28)13-17(18)23-25-22-15(2)19(32-4)14-20(33-5)21(22)24(29)26-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,26,29)
InChIKeyRRICUKKQSMGKMH-UHFFFAOYSA-N
XLogP2.25
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one (CID 135966079) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)c(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one?
The InChIKey is RRICUKKQSMGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-6-34-18-8-7-16(35(30,31)28-11-9-27(3)10-12-28)13-17(18)23-25-22-15(2)19(32-4)14-20(33-5)21(22)24(29)26-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,26,29).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one has a molecular weight of 502.59 g/mol, XLogP of 2.25, 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]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135966079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).