3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C20H18N4OS — CID 46227564

IUPAC3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESc1cc2cc(-c3nc(N4CC5CCC(C4)O5)c4sccc4n3)ccc2[nH]1
InChIInChI=1S/C20H18N4OS/c1-4-16-12(5-7-21-16)9-13(1)19-22-17-6-8-26-18(17)20(23-19)24-10-14-2-3-15(11-24)25-14/h1,4-9,14-15,21H,2-3,10-11H2
InChIKeyXGYOLCHTMBWRGA-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.21
Rot. Bonds2

About 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 46227564) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID46227564
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESc1cc2cc(-c3nc(N4CC5CCC(C4)O5)c4sccc4n3)ccc2[nH]1
InChIInChI=1S/C20H18N4OS/c1-4-16-12(5-7-21-16)9-13(1)19-22-17-6-8-26-18(17)20(23-19)24-10-14-2-3-15(11-24)25-14/h1,4-9,14-15,21H,2-3,10-11H2
InChIKeyXGYOLCHTMBWRGA-UHFFFAOYSA-N
XLogP4.21
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 46227564) is 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is c1cc2cc(-c3nc(N4CC5CCC(C4)O5)c4sccc4n3)ccc2[nH]1.
What is the InChIKey of 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XGYOLCHTMBWRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-4-16-12(5-7-21-16)9-13(1)19-22-17-6-8-26-18(17)20(23-19)24-10-14-2-3-15(11-24)25-14/h1,4-9,14-15,21H,2-3,10-11H2.
What are the key properties of 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 362.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 46227564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).