2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one

C16H12F2N2OS — CID 18099673

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cccc(F)c2F)nc2ccccc2c1=O
InChIInChI=1S/C16H12F2N2OS/c1-20-15(21)11-6-2-3-8-13(11)19-16(20)22-9-10-5-4-7-12(17)14(10)18/h2-8H,9H2,1H3
InChIKeyPXWHQUUVNRPMGL-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.50
Rot. Bonds3

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

2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 18099673) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID18099673
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cccc(F)c2F)nc2ccccc2c1=O
InChIInChI=1S/C16H12F2N2OS/c1-20-15(21)11-6-2-3-8-13(11)19-16(20)22-9-10-5-4-7-12(17)14(10)18/h2-8H,9H2,1H3
InChIKeyPXWHQUUVNRPMGL-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 38918633
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 18099673) is 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2cccc(F)c2F)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is PXWHQUUVNRPMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c1-20-15(21)11-6-2-3-8-13(11)19-16(20)22-9-10-5-4-7-12(17)14(10)18/h2-8H,9H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 318.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 18099673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).