(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide

C13H14FN3O2S — CID 136849071

IUPAC(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide
SMILESCC[C@H](SC)C(=O)Nc1cc2c(=O)[nH]cnc2cc1F
InChIInChI=1S/C13H14FN3O2S/c1-3-11(20-2)13(19)17-10-4-7-9(5-8(10)14)15-6-16-12(7)18/h4-6,11H,3H2,1-2H3,(H,17,19)(H,15,16,18)/t11-/m0/s1
InChIKeyGINNCVGOJYGWCI-NSHDSACASA-N
MW295.34 g/mol
LogP2.14
Rot. Bonds4

About (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide

(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide (PubChem CID 136849071) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide
PubChem CID136849071
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide
SMILESCC[C@H](SC)C(=O)Nc1cc2c(=O)[nH]cnc2cc1F
InChIInChI=1S/C13H14FN3O2S/c1-3-11(20-2)13(19)17-10-4-7-9(5-8(10)14)15-6-16-12(7)18/h4-6,11H,3H2,1-2H3,(H,17,19)(H,15,16,18)/t11-/m0/s1
InChIKeyGINNCVGOJYGWCI-NSHDSACASA-N
XLogP2.14
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide with MolForge

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Related Compounds

N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-phenylbutanamide
CID 136531921
7-fluoro-6-(methylamino)-3H-quinazolin-4-one
CID 146792791
N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-(2-methoxyphenyl)acetamide
CID 135903572
N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 166199491
CID 157046909
CID 157046909
7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
CID 135745151
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
(E)-N-ethyl-3-(4-oxo-3H-quinazolin-6-yl)prop-2-enamide
CID 141169249
6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
CID 136751771
ethane;6-ethyl-3H-quinazolin-4-one
CID 143716071
N-(3-methylbutyl)-4-oxo-3H-quinazoline-7-carboxamide
CID 135633054
N-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136666365

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide (CID 136849071) is (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide is CC[C@H](SC)C(=O)Nc1cc2c(=O)[nH]cnc2cc1F.
What is the InChIKey of (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide?
The InChIKey is GINNCVGOJYGWCI-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-3-11(20-2)13(19)17-10-4-7-9(5-8(10)14)15-6-16-12(7)18/h4-6,11H,3H2,1-2H3,(H,17,19)(H,15,16,18)/t11-/m0/s1.
What are the key properties of (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide?
(2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide has a molecular weight of 295.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-fluoro-4-oxo-3H-quinazolin-6-yl)-2-methylsulfanylbutanamide is sourced from PubChem (CID 136849071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).