6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid

C17H15NO4S — CID 53212358

IUPAC6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H15NO4S/c1-2-9-18-13-10-11(17(20)21)7-8-15(13)23(22)14-6-4-3-5-12(14)16(18)19/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyXVGQAZFXWYMWBN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.92
Rot. Bonds3

About 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid

6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 53212358) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID53212358
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H15NO4S/c1-2-9-18-13-10-11(17(20)21)7-8-15(13)23(22)14-6-4-3-5-12(14)16(18)19/h3-8,10H,2,9H2,1H3,(H,20,21)
InChIKeyXVGQAZFXWYMWBN-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 53212358) is 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid is CCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is XVGQAZFXWYMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-9-18-13-10-11(17(20)21)7-8-15(13)23(22)14-6-4-3-5-12(14)16(18)19/h3-8,10H,2,9H2,1H3,(H,20,21).
What are the key properties of 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid?
6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 53212358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).