2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one

C16H12ClFN2OS — CID 2172316

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H12ClFN2OS/c1-20-15(21)10-5-2-3-8-14(10)19-16(20)22-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3
InChIKeyVPFGHGHPLWGLRM-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 2172316) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID2172316
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H12ClFN2OS/c1-20-15(21)10-5-2-3-8-14(10)19-16(20)22-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3
InChIKeyVPFGHGHPLWGLRM-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 2172316) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is VPFGHGHPLWGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c1-20-15(21)10-5-2-3-8-14(10)19-16(20)22-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 334.80 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 2172316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).