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

C25H32N4O6S — CID 135965964

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CC)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C25H32N4O6S/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/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27,30)
InChIKeyNLWJVIMTKKBUSV-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.50
Rot. Bonds8

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

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135965964) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135965964
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CC)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C25H32N4O6S/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/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27,30)
InChIKeyNLWJVIMTKKBUSV-UHFFFAOYSA-N
XLogP2.50
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.50
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]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one (CID 135965964) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CC)c(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is NLWJVIMTKKBUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/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/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27,30).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 516.62 g/mol, XLogP of 2.50, 8 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-ethyl-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).