(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C22H20N4O5S — CID 58491570

IUPAC(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(C(=O)c1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H20N4O5S/c27-14-8-12(7-13(9-14)21(28)26-11-15-10-17(26)22(29)31-15)19-23-16-1-6-32-18(16)20(24-19)25-2-4-30-5-3-25/h1,6-9,15,17,27H,2-5,10-11H2/t15-,17+/m0/s1
InChIKeyFIPQWTNJQAZDNZ-DOTOQJQBSA-N
MW452.49 g/mol
LogP2.04
Rot. Bonds3

About (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 58491570) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID58491570
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(C(=O)c1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H20N4O5S/c27-14-8-12(7-13(9-14)21(28)26-11-15-10-17(26)22(29)31-15)19-23-16-1-6-32-18(16)20(24-19)25-2-4-30-5-3-25/h1,6-9,15,17,27H,2-5,10-11H2/t15-,17+/m0/s1
InChIKeyFIPQWTNJQAZDNZ-DOTOQJQBSA-N
XLogP2.04
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 58491570) is (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@H]1N(C(=O)c1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2.
What is the InChIKey of (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is FIPQWTNJQAZDNZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H20N4O5S/c27-14-8-12(7-13(9-14)21(28)26-11-15-10-17(26)22(29)31-15)19-23-16-1-6-32-18(16)20(24-19)25-2-4-30-5-3-25/h1,6-9,15,17,27H,2-5,10-11H2/t15-,17+/m0/s1.
What are the key properties of (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 452.49 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 58491570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).