2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C15H16N4O8S — CID 19510937

IUPAC2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C15H16N4O8S/c1-5-27-15(22)10-6(2)7(14(21)26-4)13(28-10)16-11(20)8-9(19(23)24)12(25-3)18-17-8/h5H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyQEHCTXMXMMFULA-UHFFFAOYSA-N
MW412.38 g/mol
LogP1.91
Rot. Bonds7

About 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19510937) has the molecular formula C15H16N4O8S and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19510937
Molecular FormulaC15H16N4O8S
Molecular Weight412.38 g/mol
Exact Mass412.07
IUPAC Name2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C15H16N4O8S/c1-5-27-15(22)10-6(2)7(14(21)26-4)13(28-10)16-11(20)8-9(19(23)24)12(25-3)18-17-8/h5H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyQEHCTXMXMMFULA-UHFFFAOYSA-N
XLogP1.91
TPSA162.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479533
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
propan-2-yl 2-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19510929
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19510937) is 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QEHCTXMXMMFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O8S/c1-5-27-15(22)10-6(2)7(14(21)26-4)13(28-10)16-11(20)8-9(19(23)24)12(25-3)18-17-8/h5H2,1-4H3,(H,16,20)(H,17,18).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 412.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19510937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).