ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H21N3O3S — CID 133298043

IUPACethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3C4CCC3CC(O)C4)c2c1C
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-9(2)13-15(18-8-19-16(13)24-14)20-10-4-5-11(20)7-12(21)6-10/h8,10-12,21H,3-7H2,1-2H3
InChIKeyKEUXEKRVDRFYAN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133298043) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133298043
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3C4CCC3CC(O)C4)c2c1C
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)14-9(2)13-15(18-8-19-16(13)24-14)20-10-4-5-11(20)7-12(21)6-10/h8,10-12,21H,3-7H2,1-2H3
InChIKeyKEUXEKRVDRFYAN-UHFFFAOYSA-N
XLogP2.67
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052375
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24651537
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 97029215
8-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61235765
ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133341842
ethyl 4-[(2,6-dimethyloxan-4-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 75438022

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133298043) is ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3C4CCC3CC(O)C4)c2c1C.
What is the InChIKey of ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KEUXEKRVDRFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-17(22)14-9(2)13-15(18-8-19-16(13)24-14)20-10-4-5-11(20)7-12(21)6-10/h8,10-12,21H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133298043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).