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

C22H17ClN2O2S — CID 134148589

IUPAC6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-27-18-10-7-15(8-11-18)14-28-22-24-20-12-9-16(23)13-19(20)21(26)25(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyAOLGPOAESPWHMJ-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.34
Rot. Bonds5

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

6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 134148589) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID134148589
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-27-18-10-7-15(8-11-18)14-28-22-24-20-12-9-16(23)13-19(20)21(26)25(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyAOLGPOAESPWHMJ-UHFFFAOYSA-N
XLogP5.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 134148589) is 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is COc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is AOLGPOAESPWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-27-18-10-7-15(8-11-18)14-28-22-24-20-12-9-16(23)13-19(20)21(26)25(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3.
What are the key properties of 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 408.91 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 134148589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).