2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one

C18H14F2N2O2S — CID 18076158

IUPAC2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O2S/c1-10(16(23)11-7-8-13(19)14(20)9-11)25-18-21-15-6-4-3-5-12(15)17(24)22(18)2/h3-10H,1-2H3
InChIKeyHBFOXJUZZGTFEH-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one

2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 18076158) has the molecular formula C18H14F2N2O2S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
PubChem CID18076158
Molecular FormulaC18H14F2N2O2S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O2S/c1-10(16(23)11-7-8-13(19)14(20)9-11)25-18-21-15-6-4-3-5-12(15)17(24)22(18)2/h3-10H,1-2H3
InChIKeyHBFOXJUZZGTFEH-UHFFFAOYSA-N
XLogP3.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 4275809
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
3,4-difluoro-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzamide
CID 110352040
3-cyclopropyl-2-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8981095
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one (CID 18076158) is 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one is CC(Sc1nc2ccccc2c(=O)n1C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is HBFOXJUZZGTFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2S/c1-10(16(23)11-7-8-13(19)14(20)9-11)25-18-21-15-6-4-3-5-12(15)17(24)22(18)2/h3-10H,1-2H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one?
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 360.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 18076158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).