5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C26H25ClN2O4S — CID 3496922

IUPAC5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C26H25ClN2O4S/c1-2-33-14-6-13-28-25(30)19-11-12-24-22(16-19)29(17-18-7-5-8-20(27)15-18)26(31)21-9-3-4-10-23(21)34(24)32/h3-5,7-12,15-16H,2,6,13-14,17H2,1H3,(H,28,30)
InChIKeyOFVIRKJFGUDLTH-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.82
Rot. Bonds8

About 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3496922) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3496922
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C26H25ClN2O4S/c1-2-33-14-6-13-28-25(30)19-11-12-24-22(16-19)29(17-18-7-5-8-20(27)15-18)26(31)21-9-3-4-10-23(21)34(24)32/h3-5,7-12,15-16H,2,6,13-14,17H2,1H3,(H,28,30)
InChIKeyOFVIRKJFGUDLTH-UHFFFAOYSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486686
5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486680
(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98227832
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46374018
(11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486675
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697247

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3496922) is 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OFVIRKJFGUDLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-2-33-14-6-13-28-25(30)19-11-12-24-22(16-19)29(17-18-7-5-8-20(27)15-18)26(31)21-9-3-4-10-23(21)34(24)32/h3-5,7-12,15-16H,2,6,13-14,17H2,1H3,(H,28,30).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3496922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).