methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate

C20H20N4O3S — CID 46227578

IUPACmethyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C20H20N4O3S/c1-26-20(25)21-13-4-2-12(3-5-13)18-22-16-8-9-28-17(16)19(23-18)24-10-14-6-7-15(11-24)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyHOVHLAZIOZBMAV-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.90
Rot. Bonds3

About methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate

methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 46227578) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate
PubChem CID46227578
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C20H20N4O3S/c1-26-20(25)21-13-4-2-12(3-5-13)18-22-16-8-9-28-17(16)19(23-18)24-10-14-6-7-15(11-24)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyHOVHLAZIOZBMAV-UHFFFAOYSA-N
XLogP3.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate (CID 46227578) is methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is HOVHLAZIOZBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-26-20(25)21-13-4-2-12(3-5-13)18-22-16-8-9-28-17(16)19(23-18)24-10-14-6-7-15(11-24)27-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,21,25).
What are the key properties of methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate?
methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 46227578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).