3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol

C18H17N3O2S — CID 46227614

IUPAC3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)c1
InChIInChI=1S/C18H17N3O2S/c22-12-3-1-2-11(8-12)17-19-15-6-7-24-16(15)18(20-17)21-9-13-4-5-14(10-21)23-13/h1-3,6-8,13-14,22H,4-5,9-10H2
InChIKeyDCQVJAZICZPUFT-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.43
Rot. Bonds2

About 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol

3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 46227614) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID46227614
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)c1
InChIInChI=1S/C18H17N3O2S/c22-12-3-1-2-11(8-12)17-19-15-6-7-24-16(15)18(20-17)21-9-13-4-5-14(10-21)23-13/h1-3,6-8,13-14,22H,4-5,9-10H2
InChIKeyDCQVJAZICZPUFT-UHFFFAOYSA-N
XLogP3.43
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol (CID 46227614) is 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)c1.
What is the InChIKey of 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is DCQVJAZICZPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-12-3-1-2-11(8-12)17-19-15-6-7-24-16(15)18(20-17)21-9-13-4-5-14(10-21)23-13/h1-3,6-8,13-14,22H,4-5,9-10H2.
What are the key properties of 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol?
3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 339.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 46227614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).