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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Related Compounds

2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
10-(2-Methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4590670
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
10-(4-Fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4373362
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
3-(Butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
CID 4590454
4-(4-Methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676

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).