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

C23H19ClN2O3S — CID 134146256

IUPAC6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2OC)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-28-17-10-7-15(8-11-17)14-30-23-25-19-12-9-16(24)13-18(19)22(27)26(23)20-5-3-4-6-21(20)29-2/h3-13H,14H2,1-2H3
InChIKeyRAECKEPGPWCPGE-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.35
Rot. Bonds6

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

6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 134146256) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID134146256
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2OC)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-28-17-10-7-15(8-11-17)14-30-23-25-19-12-9-16(24)13-18(19)22(27)26(23)20-5-3-4-6-21(20)29-2/h3-13H,14H2,1-2H3
InChIKeyRAECKEPGPWCPGE-UHFFFAOYSA-N
XLogP5.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 134146256) is 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2OC)cc1.
What is the InChIKey of 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RAECKEPGPWCPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-28-17-10-7-15(8-11-17)14-30-23-25-19-12-9-16(24)13-18(19)22(27)26(23)20-5-3-4-6-21(20)29-2/h3-13H,14H2,1-2H3.
What are the key properties of 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 134146256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).