3-(2-Nitro-benzoylamino)-thieno[2,3-c]pyrazole-1,5-dicarboxylic Acid 5-tert-butyl Ester 1-ethyl Ester

HCID 57737265
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Basic information

Standard SMILES
CCOC(=O)n1nc(NC(=O)c2ccccc2[N+](=O)[O-])c2cc(C(=O)OC(C)(C)C)sc21
InChIKey
MQZDGJUHKIQBHN-UHFFFAOYSA-N
Molecular formula
C20H20N4O7S
Average molar mass
460.5 g/mol
Monoisotopic mass
460.10527016

Names & identifiers

Preferred name
3-(2-Nitro-benzoylamino)-thieno[2,3-c]pyrazole-1,5-dicarboxylic Acid 5-tert-butyl Ester 1-ethyl Ester
IUPAC
5-O-tert-butyl 1-O-ethyl 3-[(2-nitrobenzoyl)amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate

Names & synonyms

SCHEMBL1779377MQZDGJUHKIQBHN-UHFFFAOYSA-N3-(2-Nitro-benzoylamino)-thieno[2,3-c]pyrazole-1,5-dicarboxylic Acid 5-tert-butyl Ester 1-ethyl Ester

Database identifiers

PubChem CID
57737265

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
174 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
7
Heavy atoms
32

Related reactions

3 records
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Compound notes

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