(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

C16H15NO2S — CID 121432214

IUPAC(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C)cc21
InChIInChI=1S/C16H15NO2S/c1-3-17-13-10-11(2)8-9-15(13)20(19)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3/t20-/m0/s1
InChIKeyQBRRUDTZVKWKFE-FQEVSTJZSA-N
MW285.37 g/mol
LogP3.14
Rot. Bonds1

About (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 121432214) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID121432214
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C)cc21
InChIInChI=1S/C16H15NO2S/c1-3-17-13-10-11(2)8-9-15(13)20(19)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3/t20-/m0/s1
InChIKeyQBRRUDTZVKWKFE-FQEVSTJZSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482
5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 147882650
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
2-methyldibenzothiophene 5-oxide
CID 102526913
3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861034
5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 121432219
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 53212358
(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663139
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 92663146

Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 121432214) is (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C)cc21.
What is the InChIKey of (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is QBRRUDTZVKWKFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-3-17-13-10-11(2)8-9-15(13)20(19)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3/t20-/m0/s1.
What are the key properties of (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 285.37 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 121432214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).