Basic information
- Standard SMILES
CC(C)OC(=O)c1cc(-n2c(=O)[nH]c3c(c2=O)CSC3)c(F)cc1Cl- InChIKey
XVEGYBCXDHQSAI-UHFFFAOYSA-N- Molecular formula
- C16H14ClFN2O4S
- Average molar mass
- 384.8 g/mol
- Monoisotopic mass
- 384.034684
Names & identifiers
- Preferred name
- isopropyl 2-chloro-4-fluoro-5-{1,2,5,7-tetrahydro-2,4-dioxothieno[3,4-d]pyrimidin-3(4H)-yl}-benzoate
- IUPAC
- propan-2-yl 2-chloro-5-(2,4-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-3-yl)-4-fluorobenzoate
Names & synonyms
SCHEMBL9706610XVEGYBCXDHQSAI-UHFFFAOYSA-Nisopropyl 2-chloro-4-fluoro-5-{1,2,5,7-tetrahydro-2,4-dioxo-thieno[3,4-d]pyrimidin-3(4H)-yl}-benzoateisopropyl 2-chloro-4-fluoro-5-{1,2,5,7-tetrahydro-2,4-dioxothieno[3,4-d]pyrimidin-3(4H)-yl}-benzoate
Database identifiers
- PubChem CID
- 20130635
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 642
Related reactions
5 records
Compound notes
Loading…