5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

C16H15NO3S — CID 121432219

IUPAC5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C16H15NO3S/c1-3-17-13-10-11(2)8-9-15(13)21(19,20)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3
InChIKeyYRULMFDODMSGAF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.81
Rot. Bonds1

About 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 121432219) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID121432219
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C16H15NO3S/c1-3-17-13-10-11(2)8-9-15(13)21(19,20)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3
InChIKeyYRULMFDODMSGAF-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255384
N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255387
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121432214
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861098
methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46285446
5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861223
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663244
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (CID 121432219) is 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is YRULMFDODMSGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-17-13-10-11(2)8-9-15(13)21(19,20)14-7-5-4-6-12(14)16(17)18/h4-10H,3H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 301.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 121432219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).