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

C23H19ClN2O2S — CID 134143531

IUPAC3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O2S/c1-15-3-12-21-20(13-15)22(27)26(18-8-6-17(24)7-9-18)23(25-21)29-14-16-4-10-19(28-2)11-5-16/h3-13H,14H2,1-2H3
InChIKeyREZPNVKXRVNBIV-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.65
Rot. Bonds5

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

3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one (PubChem CID 134143531) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
PubChem CID134143531
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O2S/c1-15-3-12-21-20(13-15)22(27)26(18-8-6-17(24)7-9-18)23(25-21)29-14-16-4-10-19(28-2)11-5-16/h3-13H,14H2,1-2H3
InChIKeyREZPNVKXRVNBIV-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one (CID 134143531) is 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one is COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The InChIKey is REZPNVKXRVNBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-3-12-21-20(13-15)22(27)26(18-8-6-17(24)7-9-18)23(25-21)29-14-16-4-10-19(28-2)11-5-16/h3-13H,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one?
3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one has a molecular weight of 422.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 134143531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).