5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile

C12H11N3OS — CID 104720332

IUPAC5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)C1CSCCN21
InChIInChI=1S/C12H11N3OS/c13-6-8-2-1-3-9-11(8)14-12(16)10-7-17-5-4-15(9)10/h1-3,10H,4-5,7H2,(H,14,16)
InChIKeyDHWNFNBYTLXTMS-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.43
Rot. Bonds

About 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile

5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile (PubChem CID 104720332) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile
PubChem CID104720332
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)C1CSCCN21
InChIInChI=1S/C12H11N3OS/c13-6-8-2-1-3-9-11(8)14-12(16)10-7-17-5-4-15(9)10/h1-3,10H,4-5,7H2,(H,14,16)
InChIKeyDHWNFNBYTLXTMS-UHFFFAOYSA-N
XLogP1.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile
CID 104716080
10-methyl-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxalin-5-one
CID 82909395
3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
CID 105356163
6-methyl-1,8-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-trien-9-one
CID 114240010
1-(2-methoxyethyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720306
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
4-(4-nitrophenyl)-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
CID 66965379
1-(2-methylpropyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720285
4-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426902
2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 55217483
4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864478
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile?
The IUPAC name of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile (CID 104720332) is 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile is N#Cc1cccc2c1NC(=O)C1CSCCN21.
What is the InChIKey of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile?
The InChIKey is DHWNFNBYTLXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-6-8-2-1-3-9-11(8)14-12(16)10-7-17-5-4-15(9)10/h1-3,10H,4-5,7H2,(H,14,16).
What are the key properties of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile?
5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile has a molecular weight of 245.31 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 104720332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).