N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

C22H22N4O3S2 — CID 20938898

IUPACN-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(C)ccc3C)ncc2S1(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-4-26-18-8-6-5-7-16(18)21-19(31(26,28)29)12-23-22(25-21)30-13-20(27)24-17-11-14(2)9-10-15(17)3/h5-12H,4,13H2,1-3H3,(H,24,27)
InChIKeyMCDVYNRJRSTALT-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.02
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (PubChem CID 20938898) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
PubChem CID20938898
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(C)ccc3C)ncc2S1(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-4-26-18-8-6-5-7-16(18)21-19(31(26,28)29)12-23-22(25-21)30-13-20(27)24-17-11-14(2)9-10-15(17)3/h5-12H,4,13H2,1-3H3,(H,24,27)
InChIKeyMCDVYNRJRSTALT-UHFFFAOYSA-N
XLogP4.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 20938899
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 20938911
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-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331791
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (CID 20938898) is N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(C)ccc3C)ncc2S1(=O)=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The InChIKey is MCDVYNRJRSTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-4-26-18-8-6-5-7-16(18)21-19(31(26,28)29)12-23-22(25-21)30-13-20(27)24-17-11-14(2)9-10-15(17)3/h5-12H,4,13H2,1-3H3,(H,24,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide has a molecular weight of 454.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 20938898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).