3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C28H26ClF3N4O3S — CID 138610007

About 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610007) has the molecular formula C28H26ClF3N4O3S and a molecular weight of 591.06 g/mol. Its IUPAC name is 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138610007
• Molecular Formula: C28H26ClF3N4O3S
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.14
• IUPAC Name: 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1CN2CCC1CC2
• InChI: InChI=1S/C28H26ClF3N4O3S/c1-16-10-18(29)11-21(25(16)39-23-14-34-7-3-17(23)4-8-34)20-2-6-33-22-12-19(40-26(20)22)13-36-24(37)5-9-35(27(36)38)15-28(30,31)32/h2,5-6,9-12,17,23H,3-4,7-8,13-15H2,1H3
• InChIKey: UDVBIHRMBZZUNH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610007) is 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1OC1CN2CCC1CC2.

What is the InChIKey of 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is UDVBIHRMBZZUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3S/c1-16-10-18(29)11-21(25(16)39-23-14-34-7-3-17(23)4-8-34)20-2-6-33-22-12-19(40-26(20)22)13-36-24(37)5-9-35(27(36)38)15-28(30,31)32/h2,5-6,9-12,17,23H,3-4,7-8,13-15H2,1H3.

What are the key properties of 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 591.06 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138610007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).