5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

C22H18N2O3S — CID 57383426

IUPAC5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C22H18N2O3S/c1-2-24-18-14-15(21(25)23-16-8-4-3-5-9-16)12-13-20(18)28(27)19-11-7-6-10-17(19)22(24)26/h3-14H,2H2,1H3,(H,23,25)
InChIKeyHPMKECMYBOYYGF-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.09
Rot. Bonds3

About 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383426) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383426
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C22H18N2O3S/c1-2-24-18-14-15(21(25)23-16-8-4-3-5-9-16)12-13-20(18)28(27)19-11-7-6-10-17(19)22(24)26/h3-14H,2H2,1H3,(H,23,25)
InChIKeyHPMKECMYBOYYGF-UHFFFAOYSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepinone
CID 374829
5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
ML321
CID 57377246
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-benzyl-2-methylsulfonyl-N-phenylbenzamide
CID 8892628
8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-10-ethyldibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 16007790
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383426) is 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HPMKECMYBOYYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-2-24-18-14-15(21(25)23-16-8-4-3-5-9-16)12-13-20(18)28(27)19-11-7-6-10-17(19)22(24)26/h3-14H,2H2,1H3,(H,23,25).
What are the key properties of 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).