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

C24H28N4O6S — CID 135965993

IUPAC8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESC=Cc1c(OC)cc(O)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H28N4O6S/c1-5-16-20(33-4)14-18(29)21-22(16)25-23(26-24(21)30)17-13-15(7-8-19(17)34-6-2)35(31,32)28-11-9-27(3)10-12-28/h5,7-8,13-14,29H,1,6,9-12H2,2-4H3,(H,25,26,30)
InChIKeyBHFIZVJBDZTJFH-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.28
Rot. Bonds7

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

8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (PubChem CID 135965993) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
PubChem CID135965993
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one
SMILESC=Cc1c(OC)cc(O)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H28N4O6S/c1-5-16-20(33-4)14-18(29)21-22(16)25-23(26-24(21)30)17-13-15(7-8-19(17)34-6-2)35(31,32)28-11-9-27(3)10-12-28/h5,7-8,13-14,29H,1,6,9-12H2,2-4H3,(H,25,26,30)
InChIKeyBHFIZVJBDZTJFH-UHFFFAOYSA-N
XLogP2.28
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-hydroxy-7-methoxy-3H-quinazolin-4-one?
The IUPAC name of 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one (CID 135965993) is 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one is C=Cc1c(OC)cc(O)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-hydroxy-7-methoxy-3H-quinazolin-4-one?
The InChIKey is BHFIZVJBDZTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-5-16-20(33-4)14-18(29)21-22(16)25-23(26-24(21)30)17-13-15(7-8-19(17)34-6-2)35(31,32)28-11-9-27(3)10-12-28/h5,7-8,13-14,29H,1,6,9-12H2,2-4H3,(H,25,26,30).
What are the key properties of 8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one?
8-ethenyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-3H-quinazolin-4-one has a molecular weight of 500.58 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 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-hydroxy-7-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).