Dimethyl 5-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}isophthalate
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Basic information
- CAS
315697-17-7- Standard SMILES
COC(=O)c1cc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc(C(=O)OC)c1- InChIKey
MLQCYXNXLGWXNT-UHFFFAOYSA-N- Molecular formula
- C22H16ClN3O4S
- Average molar mass
- 453.9 g/mol
- Monoisotopic mass
- 453.0550049
Names & identifiers
- Preferred name
- Dimethyl 5-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}isophthalate
- IUPAC
- dimethyl 5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
- English name
- dimethyl 5-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}isophthalate
- Molecular formula
- C22H16ClN3O4S
- Molecular weight
- 453.9
Names & synonyms
dimethyl 5-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}isophthalateAKOS001013549dimethyl 5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylateAB00673440-01AF-399/40654548Z312333261,3-Benzenedicarboxylic acid, 5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-, 1,3-dimethyl ester
Database identifiers
- CAS
315697-17-7- PubChem CID
- 4363783
Properties
Computed structural propertiesFilling in
- XLogP
- 5.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 624
Physicochemical properties
- Boiling point
- 645.4 · 645.4±55.0 °C(Predicted)
- Density
- 1.424 · 1.424±0.06 g/cm3(Predicted)
- pka
- 4.85 · 4.85±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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