5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2O3S — CID 57383432

IUPAC5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O3S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(29-2)12-9-16)10-13-22(20)30-21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeySTPRJGIWQVNMMS-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.76
Rot. Bonds5

About 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383432) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383432
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O3S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(29-2)12-9-16)10-13-22(20)30-21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeySTPRJGIWQVNMMS-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[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 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383432) is 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccc(OC)cc3)cc21.
What is the InChIKey of 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is STPRJGIWQVNMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(29-2)12-9-16)10-13-22(20)30-21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).