3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C26H24ClF3N4O3S — CID 138609754

About 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609754) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609754
• Molecular Formula: C26H24ClF3N4O3S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.12
• IUPAC Name: 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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)c1OCCN1CCC1
• InChI: InChI=1S/C26H24ClF3N4O3S/c1-16-11-17(27)12-20(23(16)37-10-9-32-6-2-7-32)19-3-5-31-21-13-18(38-24(19)21)14-34-22(35)4-8-33(25(34)36)15-26(28,29)30/h3-5,8,11-13H,2,6-7,9-10,14-15H2,1H3
• InChIKey: QFBHNDYAGBZMAK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609754) is 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-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)c1OCCN1CCC1.

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

The InChIKey is QFBHNDYAGBZMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c1-16-11-17(27)12-20(23(16)37-10-9-32-6-2-7-32)19-3-5-31-21-13-18(38-24(19)21)14-34-22(35)4-8-33(25(34)36)15-26(28,29)30/h3-5,8,11-13H,2,6-7,9-10,14-15H2,1H3.

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

3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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 565.02 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[2-[2-(azetidin-1-yl)ethoxy]-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 138609754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).