2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H21N3O3S — CID 17200773

IUPAC2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccccn1
InChIInChI=1S/C22H21N3O3S/c1-2-16-10-11-20-19(13-16)18-8-3-4-9-21(18)29(27,28)25(20)15-22(26)24-14-17-7-5-6-12-23-17/h3-13H,2,14-15H2,1H3,(H,24,26)
InChIKeyTUCGUKHVKFWKKH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.14
Rot. Bonds5

About 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 17200773) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID17200773
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccccn1
InChIInChI=1S/C22H21N3O3S/c1-2-16-10-11-20-19(13-16)18-8-3-4-9-21(18)29(27,28)25(20)15-22(26)24-14-17-7-5-6-12-23-17/h3-13H,2,14-15H2,1H3,(H,24,26)
InChIKeyTUCGUKHVKFWKKH-UHFFFAOYSA-N
XLogP3.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
CID 17200748
N-(2,5-dimethoxyphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200733
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 17200776
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 39897529
2-ethylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 19005858
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
CID 146148205

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 17200773) is 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide is CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccccn1.
What is the InChIKey of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is TUCGUKHVKFWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-2-16-10-11-20-19(13-16)18-8-3-4-9-21(18)29(27,28)25(20)15-22(26)24-14-17-7-5-6-12-23-17/h3-13H,2,14-15H2,1H3,(H,24,26).
What are the key properties of 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 17200773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).