5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid

C14H10N2O3S — CID 53212083

IUPAC5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid
SMILESCN1C(=O)c2ccc(C(=O)O)cc2Sc2ncccc21
InChIInChI=1S/C14H10N2O3S/c1-16-10-3-2-6-15-12(10)20-11-7-8(14(18)19)4-5-9(11)13(16)17/h2-7H,1H3,(H,18,19)
InChIKeyFAYDZQMTELBXLD-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.52
Rot. Bonds1

About 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid

5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid (PubChem CID 53212083) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid
PubChem CID53212083
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid
SMILESCN1C(=O)c2ccc(C(=O)O)cc2Sc2ncccc21
InChIInChI=1S/C14H10N2O3S/c1-16-10-3-2-6-15-12(10)20-11-7-8(14(18)19)4-5-9(11)13(16)17/h2-7H,1H3,(H,18,19)
InChIKeyFAYDZQMTELBXLD-UHFFFAOYSA-N
XLogP2.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate
CID 75489563
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
10-methylpyrido[3,2-b][1,4]benzothiazine-7-carboxylic acid
CID 110179869
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173463
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid?
The IUPAC name of 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid (CID 53212083) is 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid.
What is the SMILES notation for 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid?
The canonical SMILES for 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid is CN1C(=O)c2ccc(C(=O)O)cc2Sc2ncccc21.
What is the InChIKey of 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid?
The InChIKey is FAYDZQMTELBXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-16-10-3-2-6-15-12(10)20-11-7-8(14(18)19)4-5-9(11)13(16)17/h2-7H,1H3,(H,18,19).
What are the key properties of 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid?
5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepine-9-carboxylic acid is sourced from PubChem (CID 53212083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).