2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide

C21H20N4O3S2 — CID 20938884

IUPAC2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C)c3)ncc2S1(=O)=O
InChIInChI=1S/C21H20N4O3S2/c1-3-25-17-10-5-4-9-16(17)20-18(30(25,27)28)12-22-21(24-20)29-13-19(26)23-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyPQMXYTZXPQDWRA-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.71
Rot. Bonds5

About 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide

2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 20938884) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID20938884
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C)c3)ncc2S1(=O)=O
InChIInChI=1S/C21H20N4O3S2/c1-3-25-17-10-5-4-9-16(17)20-18(30(25,27)28)12-22-21(24-20)29-13-19(26)23-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyPQMXYTZXPQDWRA-UHFFFAOYSA-N
XLogP3.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 20938899
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 20938911
2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20938733
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832
N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 46336099
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (CID 20938884) is 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide is CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C)c3)ncc2S1(=O)=O.
What is the InChIKey of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is PQMXYTZXPQDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-25-17-10-5-4-9-16(17)20-18(30(25,27)28)12-22-21(24-20)29-13-19(26)23-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,23,26).
What are the key properties of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 20938884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).