2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one

C15H11ClN2OS — CID 135433346

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C15H11ClN2OS/c16-11-7-5-10(6-8-11)9-20-15-17-13-4-2-1-3-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)
InChIKeyFIDGQGFKBKNAPE-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.87
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135433346) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135433346
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C15H11ClN2OS/c16-11-7-5-10(6-8-11)9-20-15-17-13-4-2-1-3-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)
InChIKeyFIDGQGFKBKNAPE-UHFFFAOYSA-N
XLogP3.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 135433346) is 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is FIDGQGFKBKNAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-11-7-5-10(6-8-11)9-20-15-17-13-4-2-1-3-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 302.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).