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

C16H18N4O7S — CID 19478351

IUPAC2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc(C(=O)OC)c1C
InChIInChI=1S/C16H18N4O7S/c1-5-6-27-15(22)10-8(2)12(16(23)26-4)28-14(10)18-13(21)11-9(20(24)25)7-17-19(11)3/h7H,5-6H2,1-4H3,(H,18,21)
InChIKeyDMSUDKHQMPQZAB-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.30
Rot. Bonds7

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

2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19478351) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19478351
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc(C(=O)OC)c1C
InChIInChI=1S/C16H18N4O7S/c1-5-6-27-15(22)10-8(2)12(16(23)26-4)28-14(10)18-13(21)11-9(20(24)25)7-17-19(11)3/h7H,5-6H2,1-4H3,(H,18,21)
InChIKeyDMSUDKHQMPQZAB-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490048
2-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482401
2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 19521250
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 19478351) is 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is DMSUDKHQMPQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-5-6-27-15(22)10-8(2)12(16(23)26-4)28-14(10)18-13(21)11-9(20(24)25)7-17-19(11)3/h7H,5-6H2,1-4H3,(H,18,21).
What are the key properties of 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19478351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).