ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate

C19H24N4O6S — CID 5294938

IUPACethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H24N4O6S/c1-6-29-19(26)15-10(2)17(13(5)24)30-18(15)20-14(25)8-7-9-22-12(4)16(23(27)28)11(3)21-22/h6-9H2,1-5H3,(H,20,25)
InChIKeyXOZOBSZFPKORDN-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.58
Rot. Bonds9

About ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 5294938) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID5294938
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Nameethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H24N4O6S/c1-6-29-19(26)15-10(2)17(13(5)24)30-18(15)20-14(25)8-7-9-22-12(4)16(23(27)28)11(3)21-22/h6-9H2,1-5H3,(H,20,25)
InChIKeyXOZOBSZFPKORDN-UHFFFAOYSA-N
XLogP3.58
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate (CID 5294938) is ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is XOZOBSZFPKORDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-6-29-19(26)15-10(2)17(13(5)24)30-18(15)20-14(25)8-7-9-22-12(4)16(23(27)28)11(3)21-22/h6-9H2,1-5H3,(H,20,25).
What are the key properties of ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5294938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).