Basic information
- Standard SMILES
CC(C)(C)OC(=O)NC1CCSc2cc(C(=O)Nc3ccncc3)c(Cl)cc21- InChIKey
YMUZQOLDOIZTNJ-UHFFFAOYSA-N- Molecular formula
- C20H22ClN3O3S
- Average molar mass
- 419.9 g/mol
Names & identifiers
- Preferred name
- 4-(tert-butoxycarbonylamino)-6-chloro-N-(4-pyridyl)thiochromane-7-carboxamide
- IUPAC
- tert-butyl N-[6-chloro-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate
Names & synonyms
SCHEMBL5956582YMUZQOLDOIZTNJ-UHFFFAOYSA-N4-(tert-butoxycarbonylamino)-6-chloro-N-(4-pyridyl)thiochromane-7-carboxamide
Database identifiers
- PubChem CID
- 22337358
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 565
Related reactions
2 records
Compound notes
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