dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

C20H19N3O9S — CID 55371156

IUPACdimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc(C(=O)OC)c1
InChIInChI=1S/C20H19N3O9S/c1-30-18(25)13-7-14(19(26)31-2)9-15(8-13)21-17(24)11-32-20(27)12-3-4-16-22-33(28,29)6-5-23(16)10-12/h3-4,7-10H,5-6,11H2,1-2H3,(H,21,24)
InChIKeyBREUVDASRVWTOJ-UHFFFAOYSA-N
MW477.45 g/mol
LogP0.24
Rot. Bonds6

About dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55371156) has the molecular formula C20H19N3O9S and a molecular weight of 477.45 g/mol. Its IUPAC name is dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55371156
Molecular FormulaC20H19N3O9S
Molecular Weight477.45 g/mol
Exact Mass477.08
IUPAC Namedimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc(C(=O)OC)c1
InChIInChI=1S/C20H19N3O9S/c1-30-18(25)13-7-14(19(26)31-2)9-15(8-13)21-17(24)11-32-20(27)12-3-4-16-22-33(28,29)6-5-23(16)10-12/h3-4,7-10H,5-6,11H2,1-2H3,(H,21,24)
InChIKeyBREUVDASRVWTOJ-UHFFFAOYSA-N
XLogP0.24
TPSA157.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 47110644
[1-(4-methylanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 17485884
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
N-(2-amino-2-methylpropyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide;hydrochloride
CID 119630347
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55449363
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 30860361
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55458116
ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate
CID 47081113
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 45355582
[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32771092
dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2684846
N-[[2-(ethoxymethyl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 46598218

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 55371156) is dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is BREUVDASRVWTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O9S/c1-30-18(25)13-7-14(19(26)31-2)9-15(8-13)21-17(24)11-32-20(27)12-3-4-16-22-33(28,29)6-5-23(16)10-12/h3-4,7-10H,5-6,11H2,1-2H3,(H,21,24).
What are the key properties of dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 477.45 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55371156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).