N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide

C24H22N2O4S — CID 57383419

IUPACN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-15-17(25-23(27)14-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyFXLNMHDGNPVTBK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.02
Rot. Bonds5

About N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide

N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 57383419) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID57383419
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C24H22N2O4S/c1-3-26-20-15-17(25-23(27)14-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyFXLNMHDGNPVTBK-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide (CID 57383419) is N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc21.
What is the InChIKey of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is FXLNMHDGNPVTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-26-20-15-17(25-23(27)14-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-13,15H,3,14H2,1-2H3,(H,25,27).
What are the key properties of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide?
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 57383419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).