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

C24H20N2O5S — CID 20861039

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C24H20N2O5S/c1-2-26-18-12-16(23(27)25-13-15-7-9-19-20(11-15)31-14-30-19)8-10-22(18)32(29)21-6-4-3-5-17(21)24(26)28/h3-12H,2,13-14H2,1H3,(H,25,27)
InChIKeyKCLNUWOIPKUVNV-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.49
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861039) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20861039
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C24H20N2O5S/c1-2-26-18-12-16(23(27)25-13-15-7-9-19-20(11-15)31-14-30-19)8-10-22(18)32(29)21-6-4-3-5-17(21)24(26)28/h3-12H,2,13-14H2,1H3,(H,25,27)
InChIKeyKCLNUWOIPKUVNV-UHFFFAOYSA-N
XLogP3.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861039) is N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KCLNUWOIPKUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-26-18-12-16(23(27)25-13-15-7-9-19-20(11-15)31-14-30-19)8-10-22(18)32(29)21-6-4-3-5-17(21)24(26)28/h3-12H,2,13-14H2,1H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).