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

C13H9N3OS — CID 23342009

IUPAC2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESCn1cc2c(c(C#N)c1=O)Nc1ccccc1S2
InChIInChI=1S/C13H9N3OS/c1-16-7-11-12(8(6-14)13(16)17)15-9-4-2-3-5-10(9)18-11/h2-5,7,15H,1H3
InChIKeyLHNBUEWYQBZWRS-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.47
Rot. Bonds

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

2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23342009) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23342009
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESCn1cc2c(c(C#N)c1=O)Nc1ccccc1S2
InChIInChI=1S/C13H9N3OS/c1-16-7-11-12(8(6-14)13(16)17)15-9-4-2-3-5-10(9)18-11/h2-5,7,15H,1H3
InChIKeyLHNBUEWYQBZWRS-UHFFFAOYSA-N
XLogP2.47
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23342009) is 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is Cn1cc2c(c(C#N)c1=O)Nc1ccccc1S2.
What is the InChIKey of 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is LHNBUEWYQBZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-16-7-11-12(8(6-14)13(16)17)15-9-4-2-3-5-10(9)18-11/h2-5,7,15H,1H3.
What are the key properties of 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23342009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).