6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

C21H18N2O3S — CID 27261162

IUPAC6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-12-9-20(23-16-6-4-3-5-15(12)16)27-13(2)21(25)14-7-8-18-17(10-14)22-19(24)11-26-18/h3-10,13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyVEZFEQQAURUQOK-CYBMUJFWSA-N
MW378.45 g/mol
LogP4.24
Rot. Bonds4

About 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 27261162) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID27261162
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-12-9-20(23-16-6-4-3-5-15(12)16)27-13(2)21(25)14-7-8-18-17(10-14)22-19(24)11-26-18/h3-10,13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyVEZFEQQAURUQOK-CYBMUJFWSA-N
XLogP4.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 55463317
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 41138346
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 27261162) is 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is Cc1cc(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc12.
What is the InChIKey of 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VEZFEQQAURUQOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-12-9-20(23-16-6-4-3-5-15(12)16)27-13(2)21(25)14-7-8-18-17(10-14)22-19(24)11-26-18/h3-10,13H,11H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 378.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 27261162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).