5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile

C12H11N3OS — CID 104716080

IUPAC5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)N1CCSCC1C(=O)N2
InChIInChI=1S/C12H11N3OS/c13-6-8-1-2-9-10(5-8)15-3-4-17-7-11(15)12(16)14-9/h1-2,5,11H,3-4,7H2,(H,14,16)
InChIKeyUAZMFVBMEWRYCS-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-9-carbonitrile

5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile (PubChem CID 104716080) 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-9-carbonitrile.

Molecular Properties

Compound Name5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile
PubChem CID104716080
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-9-carbonitrile
SMILESN#Cc1ccc2c(c1)N1CCSCC1C(=O)N2
InChIInChI=1S/C12H11N3OS/c13-6-8-1-2-9-10(5-8)15-3-4-17-7-11(15)12(16)14-9/h1-2,5,11H,3-4,7H2,(H,14,16)
InChIKeyUAZMFVBMEWRYCS-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-7-carbonitrile
CID 104720332
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
10-methyl-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxalin-5-one
CID 82909395
4-[3-methyl-4-[(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 76760519
10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 115472175
4-cycloheptyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117007047
2-oxo-3,4-dihydroquinoxaline-1,7-dicarbonitrile
CID 117031304
2-oxo-3-piperidin-4-yl-1,3-dihydroindole-5-carbonitrile
CID 118145957
4-(3-methoxycyclobutyl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 135388689
4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007024
3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84625872
4-(2-hydroxyethyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117031335

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile?
The IUPAC name of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile (CID 104716080) is 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile.
What is the SMILES notation for 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile?
The canonical SMILES for 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile is N#Cc1ccc2c(c1)N1CCSCC1C(=O)N2.
What is the InChIKey of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile?
The InChIKey is UAZMFVBMEWRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-6-8-1-2-9-10(5-8)15-3-4-17-7-11(15)12(16)14-9/h1-2,5,11H,3-4,7H2,(H,14,16).
What are the key properties of 5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile?
5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-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-9-carbonitrile is sourced from PubChem (CID 104716080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).