3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one

C24H22N2O3S — CID 134140373

IUPAC3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2OC)cc1
InChIInChI=1S/C24H22N2O3S/c1-16-8-13-20-19(14-16)23(27)26(21-6-4-5-7-22(21)29-3)24(25-20)30-15-17-9-11-18(28-2)12-10-17/h4-14H,15H2,1-3H3
InChIKeyPTQGQIGZYZEZSU-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.00
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one

3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one (PubChem CID 134140373) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
PubChem CID134140373
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2OC)cc1
InChIInChI=1S/C24H22N2O3S/c1-16-8-13-20-19(14-16)23(27)26(21-6-4-5-7-22(21)29-3)24(25-20)30-15-17-9-11-18(28-2)12-10-17/h4-14H,15H2,1-3H3
InChIKeyPTQGQIGZYZEZSU-UHFFFAOYSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one (CID 134140373) is 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one is COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2OC)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The InChIKey is PTQGQIGZYZEZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-16-8-13-20-19(14-16)23(27)26(21-6-4-5-7-22(21)29-3)24(25-20)30-15-17-9-11-18(28-2)12-10-17/h4-14H,15H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 134140373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).