5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C22H19N3O4S — CID 5309429

IUPAC5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C22H19N3O4S/c1-2-25-18-12-16(21(26)24-14-15-6-5-11-23-13-15)9-10-20(18)30(28,29)19-8-4-3-7-17(19)22(25)27/h3-13H,2,14H2,1H3,(H,24,26)
InChIKeyFLQYPSPAMWXJLY-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.82
Rot. Bonds4

About 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5309429) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5309429
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C22H19N3O4S/c1-2-25-18-12-16(21(26)24-14-15-6-5-11-23-13-15)9-10-20(18)30(28,29)19-8-4-3-7-17(19)22(25)27/h3-13H,2,14H2,1H3,(H,24,26)
InChIKeyFLQYPSPAMWXJLY-UHFFFAOYSA-N
XLogP2.82
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 5309429) is 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21.
What is the InChIKey of 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FLQYPSPAMWXJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-25-18-12-16(21(26)24-14-15-6-5-11-23-13-15)9-10-20(18)30(28,29)19-8-4-3-7-17(19)22(25)27/h3-13H,2,14H2,1H3,(H,24,26).
What are the key properties of 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,11,11-trioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5309429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).