N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C23H21N3O3S — CID 53173406

IUPACN-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCCOc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2CC
InChIInChI=1S/C23H21N3O3S/c1-3-26-18-12-11-15(21(27)25-17-9-5-6-10-19(17)29-4-2)14-20(18)30-22-16(23(26)28)8-7-13-24-22/h5-14H,3-4H2,1-2H3,(H,25,27)
InChIKeyDTIZLDWYHIBOLE-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.86
Rot. Bonds5

About N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173406) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173406
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCCOc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2CC
InChIInChI=1S/C23H21N3O3S/c1-3-26-18-12-11-15(21(27)25-17-9-5-6-10-19(17)29-4-2)14-20(18)30-22-16(23(26)28)8-7-13-24-22/h5-14H,3-4H2,1-2H3,(H,25,27)
InChIKeyDTIZLDWYHIBOLE-UHFFFAOYSA-N
XLogP4.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173381
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
CID 53182593
N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
CID 53040326
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173406) is N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CCOc1ccccc1NC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2CC.
What is the InChIKey of N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is DTIZLDWYHIBOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-3-26-18-12-11-15(21(27)25-17-9-5-6-10-19(17)29-4-2)14-20(18)30-22-16(23(26)28)8-7-13-24-22/h5-14H,3-4H2,1-2H3,(H,25,27).
What are the key properties of N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).