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

C22H22N4O4S — CID 58491558

IUPAC(1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H22N4O4S/c27-15-8-13(11-26-12-16-10-18(26)22(28)30-16)7-14(9-15)20-23-17-1-6-31-19(17)21(24-20)25-2-4-29-5-3-25/h1,6-9,16,18,27H,2-5,10-12H2/t16-,18+/m0/s1
InChIKeyQANIRNOFGWMQNG-FUHWJXTLSA-N
MW438.51 g/mol
LogP2.40
Rot. Bonds4

About (1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 58491558) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID58491558
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@H]1N(Cc1cc(O)cc(-c3nc(N4CCOCC4)c4sccc4n3)c1)C2
InChIInChI=1S/C22H22N4O4S/c27-15-8-13(11-26-12-16-10-18(26)22(28)30-16)7-14(9-15)20-23-17-1-6-31-19(17)21(24-20)25-2-4-29-5-3-25/h1,6-9,16,18,27H,2-5,10-12H2/t16-,18+/m0/s1
InChIKeyQANIRNOFGWMQNG-FUHWJXTLSA-N
XLogP2.40
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.40
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)phenyl]methyl]-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)phenyl]methyl]-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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 58491558) is (1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-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)phenyl]methyl]-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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@H]1N(Cc1cc(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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is QANIRNOFGWMQNG-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-15-8-13(11-26-12-16-10-18(26)22(28)30-16)7-14(9-15)20-23-17-1-6-31-19(17)21(24-20)25-2-4-29-5-3-25/h1,6-9,16,18,27H,2-5,10-12H2/t16-,18+/m0/s1.
What are the key properties of (1S,4R)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 438.51 g/mol, XLogP of 2.40, 4 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)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 58491558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).