N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2O4S — CID 46255384

IUPACN-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-15-18(23(27)25(2)16-17-9-5-4-6-10-17)13-14-22(20)31(29,30)21-12-8-7-11-19(21)24(26)28/h4-15H,3,16H2,1-2H3
InChIKeyGEMPYRMMHYIYTO-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds4

About N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255384) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46255384
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-15-18(23(27)25(2)16-17-9-5-4-6-10-17)13-14-22(20)31(29,30)21-12-8-7-11-19(21)24(26)28/h4-15H,3,16H2,1-2H3
InChIKeyGEMPYRMMHYIYTO-UHFFFAOYSA-N
XLogP3.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255384) is N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc21.
What is the InChIKey of N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GEMPYRMMHYIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-26-20-15-18(23(27)25(2)16-17-9-5-4-6-10-17)13-14-22(20)31(29,30)21-12-8-7-11-19(21)24(26)28/h4-15H,3,16H2,1-2H3.
What are the key properties of N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).