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

C23H20N2O3S — CID 57383399

IUPACN-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C23H20N2O3S/c1-2-25-19-14-17(22(26)24-15-16-8-4-3-5-9-16)12-13-21(19)29(28)20-11-7-6-10-18(20)23(25)27/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyJNKULAKTGYKDIS-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.76
Rot. Bonds4

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

N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383399) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383399
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C23H20N2O3S/c1-2-25-19-14-17(22(26)24-15-16-8-4-3-5-9-16)12-13-21(19)29(28)20-11-7-6-10-18(20)23(25)27/h3-14H,2,15H2,1H3,(H,24,26)
InChIKeyJNKULAKTGYKDIS-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383399) is N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21.
What is the InChIKey of N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JNKULAKTGYKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-2-25-19-14-17(22(26)24-15-16-8-4-3-5-9-16)12-13-21(19)29(28)20-11-7-6-10-18(20)23(25)27/h3-14H,2,15H2,1H3,(H,24,26).
What are the key properties of N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).