(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C16H20N2O2S — CID 99841195

IUPAC(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCSc1ccccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H20N2O2S/c1-21-14-9-5-2-6-11(14)16(20)18-10-15(19)17-12-7-3-4-8-13(12)18/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyVMUFPEKFAITYPJ-QWHCGFSZSA-N
MW304.41 g/mol
LogP2.29
Rot. Bonds2

About (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 99841195) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID99841195
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCSc1ccccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H20N2O2S/c1-21-14-9-5-2-6-11(14)16(20)18-10-15(19)17-12-7-3-4-8-13(12)18/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyVMUFPEKFAITYPJ-QWHCGFSZSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 79213916
4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
CID 120628552
5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
CID 125120150
(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100645424
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
(4aR,8aR)-4-(2-phenyl-1,3-oxazole-4-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97224510
[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99841224
(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97224542
5-[(2R)-1-(2-methylsulfanylbenzoyl)piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 100676612
cycloheptyl-(2-methylsulfanylphenyl)methanone
CID 115794815
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 99841195) is (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CSc1ccccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is VMUFPEKFAITYPJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-14-9-5-2-6-11(14)16(20)18-10-15(19)17-12-7-3-4-8-13(12)18/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 304.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 99841195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).