methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate

C21H25N3O5S — CID 58556936

IUPACmethyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(OC)nc1
InChIInChI=1S/C21H25N3O5S/c1-27-17-4-3-14(11-22-17)18(23-15-7-10-30-19(15)21(26)28-2)20(25)29-16-12-24-8-5-13(16)6-9-24/h3-4,7,10-11,13,16,18,23H,5-6,8-9,12H2,1-2H3/t16-,18?/m0/s1
InChIKeyPHJNAZCHGGCAHK-ATNAJCNCSA-N
MW431.51 g/mol
LogP2.73
Rot. Bonds7

About methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate (PubChem CID 58556936) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate
PubChem CID58556936
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(OC)nc1
InChIInChI=1S/C21H25N3O5S/c1-27-17-4-3-14(11-22-17)18(23-15-7-10-30-19(15)21(26)28-2)20(25)29-16-12-24-8-5-13(16)6-9-24/h3-4,7,10-11,13,16,18,23H,5-6,8-9,12H2,1-2H3/t16-,18?/m0/s1
InChIKeyPHJNAZCHGGCAHK-ATNAJCNCSA-N
XLogP2.73
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate (CID 58556936) is methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccc(OC)nc1.
What is the InChIKey of methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate?
The InChIKey is PHJNAZCHGGCAHK-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-27-17-4-3-14(11-22-17)18(23-15-7-10-30-19(15)21(26)28-2)20(25)29-16-12-24-8-5-13(16)6-9-24/h3-4,7,10-11,13,16,18,23H,5-6,8-9,12H2,1-2H3/t16-,18?/m0/s1.
What are the key properties of methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(6-methoxy-3-pyridinyl)-2-oxoethyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58556936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).