Ethyl 2-((thioxo((4-(trifluoromethoxy)phenyl)amino)methyl)amino)-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate

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Basic information

CAS: 325995-03-7
Standard SMILES: CCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCCC2
InChIKey: JEDSJWZNWSTCFU-UHFFFAOYSA-N
Molecular formula: C19H19F3N2O3S2
Average molar mass: 444.5 g/mol

Names & identifiers

Preferred name: Ethyl 2-((thioxo((4-(trifluoromethoxy)phenyl)amino)methyl)amino)-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate
IUPAC: ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
English name: Ethyl 2-((thioxo((4-(trifluoromethoxy)phenyl)amino)methyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Molecular formula: C19H19F3N2O3S2
Molecular weight: 444.49

Names & synonyms

325995-03-7ETHYL 2-((THIOXO((4-(TRIFLUOROMETHOXY)PHENYL)AMINO)METHYL)AMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATEMFCD00170711C19H19F3N2O3S2ANA99503AKOS003620309ethyl 2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMS-10707ethyl 2-({[4-(trifluoromethoxy)phenyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateEthyl 2-(3-(4-(trifluoromethoxy)phenyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl 2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[thioxo[[4-(trifluoromethoxy)phenyl]amino]methyl]amino]-, ethyl ester

Database identifiers

CAS: 325995-03-7

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 120 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 29
Formal charge: 0
Complexity: 586

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Compound notes

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