3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one

C25H23ClN2O4S — CID 134132546

IUPAC3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23ClN2O4S/c1-15-5-10-20-19(11-15)24(29)28(18-8-6-17(26)7-9-18)25(27-20)33-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3
InChIKeyYQXPKBCINPDXPS-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.67
Rot. Bonds7

About 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one

3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 134132546) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID134132546
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23ClN2O4S/c1-15-5-10-20-19(11-15)24(29)28(18-8-6-17(26)7-9-18)25(27-20)33-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3
InChIKeyYQXPKBCINPDXPS-UHFFFAOYSA-N
XLogP5.67
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 134132546) is 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is YQXPKBCINPDXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-15-5-10-20-19(11-15)24(29)28(18-8-6-17(26)7-9-18)25(27-20)33-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 482.99 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 134132546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).