(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one

C14H16N2O4S — CID 100631512

IUPAC(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H]1C(=O)Nc2ccccc2N1C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-9-13(17)15-11-4-2-3-5-12(11)16(9)14(18)10-6-7-21(19,20)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-,10-/m1/s1
InChIKeyAMEDEWFFMDOWDH-NXEZZACHSA-N
MW308.36 g/mol
LogP0.79
Rot. Bonds1

About (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one

(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one (PubChem CID 100631512) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one
PubChem CID100631512
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H]1C(=O)Nc2ccccc2N1C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-9-13(17)15-11-4-2-3-5-12(11)16(9)14(18)10-6-7-21(19,20)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-,10-/m1/s1
InChIKeyAMEDEWFFMDOWDH-NXEZZACHSA-N
XLogP0.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

(1,1-dioxothian-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863894
(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 155924384
(3R)-4-(2,6-difluorobenzoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 1474244
(1,1-dioxothian-3-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110863895
4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365388
4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365938
[4-[(2R)-2-methyl-3-oxo-2,4-dihydroquinoxaline-1-carbonyl]phenyl] acetate
CID 7100438
(2S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
CID 100669966
(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77050054
4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125
(4S)-N,4-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 6934559

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one (CID 100631512) is (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one is C[C@@H]1C(=O)Nc2ccccc2N1C(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is AMEDEWFFMDOWDH-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-13(17)15-11-4-2-3-5-12(11)16(9)14(18)10-6-7-21(19,20)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,17)/t9-,10-/m1/s1.
What are the key properties of (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one?
(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 308.36 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 100631512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).