N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide

C24H21N3O2S — CID 6623714

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCc4ccccc43)cc21
InChIInChI=1S/C24H21N3O2S/c1-2-26-20-15-17(25-24(29)27-14-13-16-7-3-5-9-19(16)27)11-12-22(20)30-21-10-6-4-8-18(21)23(26)28/h3-12,15H,2,13-14H2,1H3,(H,25,29)
InChIKeyUJVCCDOARYJBGC-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.41
Rot. Bonds2

About N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide (PubChem CID 6623714) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide
PubChem CID6623714
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCc4ccccc43)cc21
InChIInChI=1S/C24H21N3O2S/c1-2-26-20-15-17(25-24(29)27-14-13-16-7-3-5-9-19(16)27)11-12-22(20)30-21-10-6-4-8-18(21)23(26)28/h3-12,15H,2,13-14H2,1H3,(H,25,29)
InChIKeyUJVCCDOARYJBGC-UHFFFAOYSA-N
XLogP5.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 16031499
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-isopropylsulfanyl-benzamide
CID 6498925
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
4-methyl-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)piperazine-1-carboxamide
CID 4050101
1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 4050278
N-(2-methoxyethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
CID 4050620
N-(10-Benzyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-N'-isopentylurea
CID 16011722
1-(2-Fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016653
1-(3-Methylbutyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016661
N-(3-ethylphenyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
CID 16016683
N-(4-acetylphenyl)-N'-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
CID 16016715

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide (CID 6623714) is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCc4ccccc43)cc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is UJVCCDOARYJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-2-26-20-15-17(25-24(29)27-14-13-16-7-3-5-9-19(16)27)11-12-22(20)30-21-10-6-4-8-18(21)23(26)28/h3-12,15H,2,13-14H2,1H3,(H,25,29).
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 6623714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).