Basic information
- CAS
339222-41-2- Standard SMILES
Cc1nc2sc3c(c2c(=O)n1N=Cc1cc(Cl)ccc1O)CCCC3- InChIKey
BKCDFBNUTJQRTJ-UHFFFAOYSA-N- Molecular formula
- C18H16ClN3O2S
- Average molar mass
- 373.9 g/mol
- Monoisotopic mass
- 373.0651756
Names & identifiers
- Preferred name
- 3-[(5-Chloro-2-hydroxyphenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 3-[(5-chloro-2-hydroxybenzylidene)amino]-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C18H16ClN3O2S
- Molecular weight
- 373.86
Names & synonyms
Oprea1_8006503-[(5-chloro-2-hydroxybenzylidene)amino]-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Database identifiers
- CAS
339222-41-2- PubChem CID
- 1040582
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 599
Physicochemical properties
- Boiling point
- 605.66 · 605.660±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.52 · 1.520±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.896 · 7.896±0.48(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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