2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C16H18N4O7S — CID 19263003

IUPAC2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(CC)cc2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C16H18N4O7S/c1-5-19-7-9(20(24)25)11(18-19)13(21)17-14-10(15(22)26-4)8(3)12(28-14)16(23)27-6-2/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyDRZNNUFIHOTRJE-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.40
Rot. Bonds7

About 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19263003) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19263003
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(CC)cc2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C16H18N4O7S/c1-5-19-7-9(20(24)25)11(18-19)13(21)17-14-10(15(22)26-4)8(3)12(28-14)16(23)27-6-2/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyDRZNNUFIHOTRJE-UHFFFAOYSA-N
XLogP2.40
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.40
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

2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261921
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
methyl 5-carbamoyl-2-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19558064
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19510937
dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19263003) is 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn(CC)cc2[N+](=O)[O-])c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DRZNNUFIHOTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-5-19-7-9(20(24)25)11(18-19)13(21)17-14-10(15(22)26-4)8(3)12(28-14)16(23)27-6-2/h7H,5-6H2,1-4H3,(H,17,21).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19263003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).