2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C26H25NO5S — CID 22575392

IUPAC2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1)N(Cc1cccc(OC)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H25NO5S/c1-3-31-13-14-32-26(29)19-11-12-24-22(16-19)27(17-18-7-6-8-20(15-18)30-2)25(28)21-9-4-5-10-23(21)33-24/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyGGMQXZSEPOVVJO-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.20
Rot. Bonds8

About 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 22575392) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID22575392
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1)N(Cc1cccc(OC)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H25NO5S/c1-3-31-13-14-32-26(29)19-11-12-24-22(16-19)27(17-18-7-6-8-20(15-18)30-2)25(28)21-9-4-5-10-23(21)33-24/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyGGMQXZSEPOVVJO-UHFFFAOYSA-N
XLogP5.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
10-benzyl-N-(4-methoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007752
5-ethyl-6,11-diketo-N-p-anisyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 16007814
N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 20861039
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383404
5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383409
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383423
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383428
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383432

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 22575392) is 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOCCOC(=O)c1ccc2c(c1)N(Cc1cccc(OC)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is GGMQXZSEPOVVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-31-13-14-32-26(29)19-11-12-24-22(16-19)27(17-18-7-6-8-20(15-18)30-2)25(28)21-9-4-5-10-23(21)33-24/h4-12,15-16H,3,13-14,17H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 22575392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).