5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C16H13NO3S — CID 4083986

IUPAC5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H13NO3S/c1-2-17-12-9-10(16(19)20)7-8-14(12)21-13-6-4-3-5-11(13)15(17)18/h3-9H,2H2,1H3,(H,19,20)
InChIKeyIJWLQWNUKAKIKI-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.52
Rot. Bonds2

About 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 4083986) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID4083986
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H13NO3S/c1-2-17-12-9-10(16(19)20)7-8-14(12)21-13-6-4-3-5-11(13)15(17)18/h3-9H,2H2,1H3,(H,19,20)
InChIKeyIJWLQWNUKAKIKI-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 4083986) is 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is IJWLQWNUKAKIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-17-12-9-10(16(19)20)7-8-14(12)21-13-6-4-3-5-11(13)15(17)18/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 4083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).