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

C16H13ClN2OS — CID 755167

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H13ClN2OS/c1-19-15(20)12-7-3-5-9-14(12)18-16(19)21-10-11-6-2-4-8-13(11)17/h2-9H,10H2,1H3
InChIKeyPSBLHYJUNCRQFI-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.88
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 755167) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID755167
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H13ClN2OS/c1-19-15(20)12-7-3-5-9-14(12)18-16(19)21-10-11-6-2-4-8-13(11)17/h2-9H,10H2,1H3
InChIKeyPSBLHYJUNCRQFI-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 755167) is 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2ccccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is PSBLHYJUNCRQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-19-15(20)12-7-3-5-9-14(12)18-16(19)21-10-11-6-2-4-8-13(11)17/h2-9H,10H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 316.81 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 755167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).