(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide

C12H12FN3O2S — CID 136718124

IUPAC(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2S/c1-6(10(17)14-2)19-12-15-9-4-3-7(13)5-8(9)11(18)16-12/h3-6H,1-2H3,(H,14,17)(H,15,16,18)/t6-/m0/s1
InChIKeyWXDLUFZPHPMKFC-LURJTMIESA-N
MW281.31 g/mol
LogP1.29
Rot. Bonds3

About (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide

(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide (PubChem CID 136718124) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
PubChem CID136718124
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2S/c1-6(10(17)14-2)19-12-15-9-4-3-7(13)5-8(9)11(18)16-12/h3-6H,1-2H3,(H,14,17)(H,15,16,18)/t6-/m0/s1
InChIKeyWXDLUFZPHPMKFC-LURJTMIESA-N
XLogP1.29
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136827673
(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136857258
(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 136905107
6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one
CID 136905386
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
N-cyclopentyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686082
N-(4,4-difluorocyclohexyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 162538672
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135677011
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide (CID 136718124) is (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide is CNC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide?
The InChIKey is WXDLUFZPHPMKFC-LURJTMIESA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-6(10(17)14-2)19-12-15-9-4-3-7(13)5-8(9)11(18)16-12/h3-6H,1-2H3,(H,14,17)(H,15,16,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide?
(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide has a molecular weight of 281.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 136718124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).