Basic information
- CAS
438197-18-3- Standard SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)sc2c1CCCCC2- InChIKey
XYRZEVQLBYKYNL-UHFFFAOYSA-N- Molecular formula
- C33H35N3O4S2
- Average molar mass
- 601.8 g/mol
- Monoisotopic mass
- 601.20689895
Names & identifiers
- Preferred name
- ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- English name
- ethyl 2-{[({[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- Molecular formula
- C33H35N3O4S2
- Molecular weight
- 601.78
Names & synonyms
ethyl 2-{[({[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAK-968/41017154STK301438AKOS003791520ethyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate438197-18-3ethyl 2-(3-(2-(3-isobutoxyphenyl)quinoline-4-carbonyl)thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-[({2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl}carbamothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-{[({2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl}carbonyl)carbamothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[[[[2-[3-(2-methylpropoxy)phenyl]-4-quinolinyl]carbonyl]amino]thioxomethyl]amino]-, ethyl ester
Database identifiers
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 935
Physicochemical properties
- Density
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- pka
- 6.49 · 6.49±0.70(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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