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

C13H9N3OS — CID 12570235

IUPAC1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c2c1Sc1ccccc1N2
InChIInChI=1S/C13H9N3OS/c1-7-12-11(8(6-14)13(17)15-7)16-9-4-2-3-5-10(9)18-12/h2-5,16H,1H3,(H,15,17)
InChIKeyCNFFTHDYWTVPIQ-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.76
Rot. Bonds

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

1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 12570235) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID12570235
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c2c1Sc1ccccc1N2
InChIInChI=1S/C13H9N3OS/c1-7-12-11(8(6-14)13(17)15-7)16-9-4-2-3-5-10(9)18-12/h2-5,16H,1H3,(H,15,17)
InChIKeyCNFFTHDYWTVPIQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 12570235) is 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is Cc1[nH]c(=O)c(C#N)c2c1Sc1ccccc1N2.
What is the InChIKey of 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is CNFFTHDYWTVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-7-12-11(8(6-14)13(17)15-7)16-9-4-2-3-5-10(9)18-12/h2-5,16H,1H3,(H,15,17).
What are the key properties of 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 12570235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).