Ethyl 4-(4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-yl)-4-(3,4-dichlorobenzoylamino)butanoate

HCID 19085272

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(C)n1-c1sc(CC)cc1C(=O)c1ccccc1Cl
InChIKey: UGAKLTDWTZDKLQ-UHFFFAOYSA-N
Molecular formula: C29H27Cl3N4O4S
Average molar mass: 634 g/mol

Names & identifiers

Preferred name: Ethyl 4-(4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-yl)-4-(3,4-dichlorobenzoylamino)butanoate
IUPAC: ethyl 4-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoate

Names & synonyms

SCHEMBL8692880UGAKLTDWTZDKLQ-UHFFFAOYSA-Nethyl 4-(4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-yl)-4-(3,4-dichlorobenzoylamino)butanoate

Database identifiers

PubChem CID: 19085272

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 131 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 12
Heavy atoms: 41
Formal charge: 0
Complexity: 919

Related reactions

2 records

New reaction record

HRID 963101As productuspto-grants-1998_06

HRID 2127457As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…