Basic information
- CAS
494219-03-3- Standard SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCC(CC)C2- InChIKey
BTMIFNNSXMLMQG-UHFFFAOYSA-N- Molecular formula
- C25H27BrN4O3S2
- Average molar mass
- 575.5 g/mol
- Monoisotopic mass
- 574.0708
Names & identifiers
- Preferred name
- ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C25H27BrN4O3S2
- Molecular weight
- 575.54088
Names & synonyms
ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/41024999STK317680AKOS003928308ethyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate494219-03-3ethyl 2-(3-(4-((4-bromo-1H-pyrazol-1-yl)methyl)benzoyl)thioureido)-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl 2-[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}carbamothioyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]phenyl}carbonyl)carbamothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Database identifiers
- CAS
494219-03-3- PubChem CID
- 4462090
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 767
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
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Compound notes
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