5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24N2O4S — CID 57383427

IUPAC5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21
InChIInChI=1S/C25H24N2O4S/c1-3-27-21-16-18(24(28)26-15-14-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28)
InChIKeyYARXAQOOCYBPAE-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.81
Rot. Bonds6

About 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383427) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383427
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21
InChIInChI=1S/C25H24N2O4S/c1-3-27-21-16-18(24(28)26-15-14-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28)
InChIKeyYARXAQOOCYBPAE-UHFFFAOYSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663108
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662997
N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860968
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383427) is 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21.
What is the InChIKey of 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YARXAQOOCYBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-27-21-16-18(24(28)26-15-14-17-8-11-19(31-2)12-9-17)10-13-23(21)32(30)22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28).
What are the key properties of 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).