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

C12H7N3OS — CID 12570234

IUPAC3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccccc1N2
InChIInChI=1S/C12H7N3OS/c13-5-7-11-10(6-14-12(7)16)17-9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyYZHOURKFOANANE-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.45
Rot. Bonds

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

3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 12570234) has the molecular formula C12H7N3OS and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID12570234
Molecular FormulaC12H7N3OS
Molecular Weight241.28 g/mol
Exact Mass241.03
IUPAC Name3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccccc1N2
InChIInChI=1S/C12H7N3OS/c13-5-7-11-10(6-14-12(7)16)17-9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyYZHOURKFOANANE-UHFFFAOYSA-N
XLogP2.45
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 12570234) is 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1ccccc1N2.
What is the InChIKey of 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is YZHOURKFOANANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3OS/c13-5-7-11-10(6-14-12(7)16)17-9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16).
What are the key properties of 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 241.28 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 12570234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).