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

C23H28N4O6S — CID 135966033

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C23H28N4O6S/c1-5-33-19-7-6-16(34(29,30)27-10-8-26(2)9-11-27)14-17(19)22-24-18-12-15(31-3)13-20(32-4)21(18)23(28)25-22/h6-7,12-14H,5,8-11H2,1-4H3,(H,24,25,28)
InChIKeyRDBYCBIMPPGFHM-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.94
Rot. Bonds7

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

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135966033) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135966033
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C23H28N4O6S/c1-5-33-19-7-6-16(34(29,30)27-10-8-26(2)9-11-27)14-17(19)22-24-18-12-15(31-3)13-20(32-4)21(18)23(28)25-22/h6-7,12-14H,5,8-11H2,1-4H3,(H,24,25,28)
InChIKeyRDBYCBIMPPGFHM-UHFFFAOYSA-N
XLogP1.94
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
CID 135884503
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-8-methyl-3H-quinazolin-4-one
CID 135966079
8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135950250
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
CID 135965882
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one
CID 135965883
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965924
8-chloro-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
CID 135965925
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-fluoro-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965962
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-iodo-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965963
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-ethyl-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965964
8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965965
8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135965992

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 135966033) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is RDBYCBIMPPGFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-5-33-19-7-6-16(34(29,30)27-10-8-26(2)9-11-27)14-17(19)22-24-18-12-15(31-3)13-20(32-4)21(18)23(28)25-22/h6-7,12-14H,5,8-11H2,1-4H3,(H,24,25,28).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 488.57 g/mol, XLogP of 1.94, 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-3H-quinazolin-4-one is sourced from PubChem (CID 135966033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).