ethyl 2-({[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Basic information
- CAS
443742-56-1- Standard SMILES
CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)sc2c1CCCC2- InChIKey
YPOJYFSJJWBFNT-UHFFFAOYSA-N- Molecular formula
- C24H28N4O3S2
- Average molar mass
- 484.6 g/mol
- Monoisotopic mass
- 484.16028312
Names & identifiers
- Preferred name
- ethyl 2-({[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ethyl 2-({[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C24H28N4O3S2
- Molecular weight
- 484.63412
Names & synonyms
ethyl 2-({[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateOprea1_049583Oprea1_649732STL380881AKOS000418196ethyl 2-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateST50260864AG-690/40752175443742-56-1ethyl 2-(2-((5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl 2-{2-[4-ethyl-5-benzyl-1,2,4-triazol-3-ylthio]acetylamino}-4,5,6,7-tetra hydrobenzo[b]thiophene-3-carboxylate
Database identifiers
- CAS
443742-56-1- PubChem CID
- 2202298
Properties
Computed structural propertiesFilling in
- XLogP
- 5.4
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 664
Related reactions
0 records
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Compound notes
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