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

C22H26N4O6S — CID 135884503

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(O)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O6S/c1-4-32-19-6-5-15(33(29,30)26-9-7-25(2)8-10-26)13-16(19)21-23-17-11-14(31-3)12-18(27)20(17)22(28)24-21/h5-6,11-13,27H,4,7-10H2,1-3H3,(H,23,24,28)
InChIKeyPNCQCUCCHNDTNP-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.64
Rot. Bonds6

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

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (PubChem CID 135884503) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
PubChem CID135884503
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(O)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O6S/c1-4-32-19-6-5-15(33(29,30)26-9-7-25(2)8-10-26)13-16(19)21-23-17-11-14(31-3)12-18(27)20(17)22(28)24-21/h5-6,11-13,27H,4,7-10H2,1-3H3,(H,23,24,28)
InChIKeyPNCQCUCCHNDTNP-UHFFFAOYSA-N
XLogP1.64
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135966033
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-hydroxy-7-methoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (CID 135884503) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(O)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The InChIKey is PNCQCUCCHNDTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-4-32-19-6-5-15(33(29,30)26-9-7-25(2)8-10-26)13-16(19)21-23-17-11-14(31-3)12-18(27)20(17)22(28)24-21/h5-6,11-13,27H,4,7-10H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one has a molecular weight of 474.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 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-hydroxy-7-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135884503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).