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

C24H22N2O4S — CID 57383409

IUPAC5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-7-6-8-18(13-16)30-2)11-12-22(20)31(29)21-10-5-4-9-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyKNVYAZTZZYKWBR-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds5

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

5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383409) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383409
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-7-6-8-18(13-16)30-2)11-12-22(20)31(29)21-10-5-4-9-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyKNVYAZTZZYKWBR-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383409) is 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc21.
What is the InChIKey of 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KNVYAZTZZYKWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-7-6-8-18(13-16)30-2)11-12-22(20)31(29)21-10-5-4-9-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).