8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H8N4OS — CID 23341992

IUPAC8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc(N)ccc1N2
InChIInChI=1S/C12H8N4OS/c13-4-7-11-10(5-15-12(7)17)18-9-3-6(14)1-2-8(9)16-11/h1-3,5,16H,14H2,(H,15,17)
InChIKeyJEMBRYQOFWNSRB-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.04
Rot. Bonds

About 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23341992) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23341992
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc(N)ccc1N2
InChIInChI=1S/C12H8N4OS/c13-4-7-11-10(5-15-12(7)17)18-9-3-6(14)1-2-8(9)16-11/h1-3,5,16H,14H2,(H,15,17)
InChIKeyJEMBRYQOFWNSRB-UHFFFAOYSA-N
XLogP2.04
TPSA94.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 12570234
8-Chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341980
2,3-dihydro-8-nitro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341995
7-chloro-2,3-dihydro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23342016
5-methyl-3-oxo-2H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 44381296
7-Amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 145955068
7-Nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 145974801
1-Methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 12570235
8-bromo-2,3-dihydro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341984
3,10-Dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23342011
3,10,10-Trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341982
2,3-dihydro-2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23342009

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23341992) is 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1cc(N)ccc1N2.
What is the InChIKey of 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is JEMBRYQOFWNSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c13-4-7-11-10(5-15-12(7)17)18-9-3-6(14)1-2-8(9)16-11/h1-3,5,16H,14H2,(H,15,17).
What are the key properties of 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 256.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23341992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).