5-(3,3-Dimethyl-but-1-ynyl)-3-(4-[1,2,3]triazol-1-yl-cyclohexylamino)-thiophene-2-carboxylic acid methyl ester

HCID 24988980

Basic information

Standard SMILES
COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCC(n2ccnn2)CC1
InChIKey
GSVOVRREKYZZNE-UHFFFAOYSA-N
Molecular formula
C20H26N4O2S
Average molar mass
386.5 g/mol

Names & identifiers

Preferred name
5-(3,3-Dimethyl-but-1-ynyl)-3-(4-[1,2,3]triazol-1-yl-cyclohexylamino)-thiophene-2-carboxylic acid methyl ester
IUPAC
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate

Names & synonyms

SCHEMBL101590GSVOVRREKYZZNE-UHFFFAOYSA-N5-(3,3-dimethyl-but-1-ynyl)-3-(4-[1,2,3]triazol-1-yl-cyclohexylamino)-thiophene-2-carboxylic acid methyl ester

Database identifiers

PubChem CID
24988980

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
97.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
27

Related reactions

9 records

Compound notes

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