diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate

C19H24N4O7S — CID 12004781

IUPACdiethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H24N4O7S/c1-5-29-18(25)15-12(4)16(19(26)30-6-2)31-17(15)20-14(24)8-7-9-22-11(3)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24)
InChIKeyOSNWMNWPKJCIJV-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.24
Rot. Bonds10

About diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 12004781) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
PubChem CID12004781
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Namediethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H24N4O7S/c1-5-29-18(25)15-12(4)16(19(26)30-6-2)31-17(15)20-14(24)8-7-9-22-11(3)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24)
InChIKeyOSNWMNWPKJCIJV-UHFFFAOYSA-N
XLogP3.24
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.24
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-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
dimethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-2,4-thiophenedicarboxylate
CID 2239634
2-methyl 4-propyl 5-{[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 11839076
2-methyl 4-propyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004780
diethyl 5-{[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 12004970
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189
diethyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
CID 995667
Propyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1742517

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (CID 12004781) is diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is OSNWMNWPKJCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-5-29-18(25)15-12(4)16(19(26)30-6-2)31-17(15)20-14(24)8-7-9-22-11(3)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24).
What are the key properties of diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 12004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).