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

C17H20N4O7S — CID 2239634

IUPACdimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C17H20N4O7S/c1-9-8-11(21(25)26)19-20(9)7-5-6-12(22)18-15-13(16(23)27-3)10(2)14(29-15)17(24)28-4/h8H,5-7H2,1-4H3,(H,18,22)
InChIKeySVARCIYNSXXTSW-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.46
Rot. Bonds8

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

dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 2239634) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
PubChem CID2239634
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Namedimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C17H20N4O7S/c1-9-8-11(21(25)26)19-20(9)7-5-6-12(22)18-15-13(16(23)27-3)10(2)14(29-15)17(24)28-4/h8H,5-7H2,1-4H3,(H,18,22)
InChIKeySVARCIYNSXXTSW-UHFFFAOYSA-N
XLogP2.46
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.46
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 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
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 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004781
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
Propyl 2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1742517
diethyl 5-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 2209242
2-ethyl 4-methyl 5-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 996722

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (CID 2239634) is dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is SVARCIYNSXXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-9-8-11(21(25)26)19-20(9)7-5-6-12(22)18-15-13(16(23)27-3)10(2)14(29-15)17(24)28-4/h8H,5-7H2,1-4H3,(H,18,22).
What are the key properties of dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2239634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).