3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H23ClF3N3O4S — CID 138609704

About 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609704) has the molecular formula C27H23ClF3N3O4S and a molecular weight of 578.01 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609704
• Molecular Formula: C27H23ClF3N3O4S
• Molecular Weight: 578.01 g/mol
• Exact Mass: 577.10
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]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)c1OC1CC2(COC2)C1
• InChI: InChI=1S/C27H23ClF3N3O4S/c1-15-6-16(28)7-20(23(15)38-17-9-26(10-17)13-37-14-26)19-2-4-32-21-8-18(39-24(19)21)11-34-22(35)3-5-33(25(34)36)12-27(29,30)31/h2-8,17H,9-14H2,1H3
• InChIKey: DLGMIEWZGAWTNS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 75.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609704) is 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]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-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]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)c1OC1CC2(COC2)C1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is DLGMIEWZGAWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O4S/c1-15-6-16(28)7-20(23(15)38-17-9-26(10-17)13-37-14-26)19-2-4-32-21-8-18(39-24(19)21)11-34-22(35)3-5-33(25(34)36)12-27(29,30)31/h2-8,17H,9-14H2,1H3.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 578.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).