ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate

C22H20N4O5S2 — CID 20938858

IUPACethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C22H20N4O5S2/c1-3-31-21(28)14-8-10-15(11-9-14)24-19(27)13-32-22-23-12-18-20(25-22)16-6-4-5-7-17(16)26(2)33(18,29)30/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyVVPFCYGMBMXWCA-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.19
Rot. Bonds6

About ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 20938858) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID20938858
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Nameethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C22H20N4O5S2/c1-3-31-21(28)14-8-10-15(11-9-14)24-19(27)13-32-22-23-12-18-20(25-22)16-6-4-5-7-17(16)26(2)33(18,29)30/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyVVPFCYGMBMXWCA-UHFFFAOYSA-N
XLogP3.19
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate 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-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
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
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46336180
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
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
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate (CID 20938858) is ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is VVPFCYGMBMXWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-3-31-21(28)14-8-10-15(11-9-14)24-19(27)13-32-22-23-12-18-20(25-22)16-6-4-5-7-17(16)26(2)33(18,29)30/h4-12H,3,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 484.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 20938858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).