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

C23H20N2O4S — CID 57383428

IUPAC5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C23H20N2O4S/c1-3-25-19-14-15(22(26)24-16-9-11-17(29-2)12-10-16)8-13-21(19)30(28)20-7-5-4-6-18(20)23(25)27/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyGAXWVBMFBCTPPD-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.09
Rot. Bonds4

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

5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383428) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383428
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C23H20N2O4S/c1-3-25-19-14-15(22(26)24-16-9-11-17(29-2)12-10-16)8-13-21(19)30(28)20-7-5-4-6-18(20)23(25)27/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyGAXWVBMFBCTPPD-UHFFFAOYSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383428) is 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc21.
What is the InChIKey of 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GAXWVBMFBCTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-3-25-19-14-15(22(26)24-16-9-11-17(29-2)12-10-16)8-13-21(19)30(28)20-7-5-4-6-18(20)23(25)27/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of 5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.09, 4 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)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).