diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate

C19H21N3O8S — CID 3319965

IUPACdiethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(C)nc2[N+](=O)[O-])c(C(=O)OCC)c1C
InChIInChI=1S/C19H21N3O8S/c1-5-28-18(24)14-11(4)15(19(25)29-6-2)31-17(14)21-13(23)9-30-12-8-7-10(3)20-16(12)22(26)27/h7-8H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyMEISUFYFWFUSPT-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.04
Rot. Bonds9

About diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 3319965) has the molecular formula C19H21N3O8S and a molecular weight of 451.46 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID3319965
Molecular FormulaC19H21N3O8S
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Namediethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(C)nc2[N+](=O)[O-])c(C(=O)OCC)c1C
InChIInChI=1S/C19H21N3O8S/c1-5-28-18(24)14-11(4)15(19(25)29-6-2)31-17(14)21-13(23)9-30-12-8-7-10(3)20-16(12)22(26)27/h7-8H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyMEISUFYFWFUSPT-UHFFFAOYSA-N
XLogP3.04
TPSA146.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153
diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1051158
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 110503092
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5213528
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4788672

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate (CID 3319965) is diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COc2ccc(C)nc2[N+](=O)[O-])c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is MEISUFYFWFUSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8S/c1-5-28-18(24)14-11(4)15(19(25)29-6-2)31-17(14)21-13(23)9-30-12-8-7-10(3)20-16(12)22(26)27/h7-8H,5-6,9H2,1-4H3,(H,21,23).
What are the key properties of diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 451.46 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3319965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).