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

C16H12ClFN2OS — CID 17022336

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H12ClFN2OS/c1-20-15(21)12-4-2-3-5-14(12)19-16(20)22-9-10-6-7-11(18)8-13(10)17/h2-8H,9H2,1H3
InChIKeyUXRCLARWPTXMQM-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.02
Rot. Bonds3

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

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 17022336) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID17022336
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C16H12ClFN2OS/c1-20-15(21)12-4-2-3-5-14(12)19-16(20)22-9-10-6-7-11(18)8-13(10)17/h2-8H,9H2,1H3
InChIKeyUXRCLARWPTXMQM-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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Related Compounds

2-[2-(2-chlorophenyl)vinyl]-3-ethyl-4(3H)-quinazolinone
CID 6247184
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
3-[(3-Methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 895085
3-Methyl-2-((4-methylbenzyl)thio)quinazolin-4(3H)-one
CID 2535450
2-chloro-4-fluoro-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
CID 2810151
2-[(3-fluorobenzyl)thio]quinazolin-4(3H)-one
CID 135418929
2-[(4-chlorobenzyl)thio]-4(3H)-quinazolinone
CID 135433346
2-[(3-Chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 938363
3-cyclopentyl-2-[(3-fluorobenzyl)thio]-4(3H)-quinazolinone
CID 1309509
3-cyclopentyl-2-[(2-fluorobenzyl)thio]-4(3H)-quinazolinone
CID 2188907
3-Benzyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 1815495

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 17022336) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is UXRCLARWPTXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c1-20-15(21)12-4-2-3-5-14(12)19-16(20)22-9-10-6-7-11(18)8-13(10)17/h2-8H,9H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(2-chloro-4-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-4-fluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 17022336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).