5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2O3S — CID 20861041

IUPAC5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIInChI=1S/C24H22N2O3S/c1-3-26-20-15-18(23(27)25-16(2)17-9-5-4-6-10-17)13-14-22(20)30(29)21-12-8-7-11-19(21)24(26)28/h4-16H,3H2,1-2H3,(H,25,27)
InChIKeyHJQVOZSSSQIYSV-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.32
Rot. Bonds4

About 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861041) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20861041
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIInChI=1S/C24H22N2O3S/c1-3-26-20-15-18(23(27)25-16(2)17-9-5-4-6-10-17)13-14-22(20)30(29)21-12-8-7-11-19(21)24(26)28/h4-16H,3H2,1-2H3,(H,25,27)
InChIKeyHJQVOZSSSQIYSV-UHFFFAOYSA-N
XLogP4.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861041) is 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NC(C)c3ccccc3)cc21.
What is the InChIKey of 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HJQVOZSSSQIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-26-20-15-18(23(27)25-16(2)17-9-5-4-6-10-17)13-14-22(20)30(29)21-12-8-7-11-19(21)24(26)28/h4-16H,3H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).