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

C26H23ClF3N3O3S — CID 158377707

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

3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 158377707) has the molecular formula C26H23ClF3N3O3S and a molecular weight of 550.00 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]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-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 158377707
• Molecular Formula: C26H23ClF3N3O3S
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.11
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]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)c1OC1(C)CCC1
• InChI: InChI=1S/C26H23ClF3N3O3S/c1-15-10-16(27)11-19(22(15)36-25(2)6-3-7-25)18-4-8-31-20-12-17(37-23(18)20)13-33-21(34)5-9-32(24(33)35)14-26(28,29)30/h4-5,8-12H,3,6-7,13-14H2,1-2H3
• InChIKey: OUYCHTPHUYWRHY-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 66.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]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-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 158377707) is 3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]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-(1-methylcyclobutyl)oxyphenyl]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-(1-methylcyclobutyl)oxyphenyl]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)c1OC1(C)CCC1.

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

The InChIKey is OUYCHTPHUYWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3S/c1-15-10-16(27)11-19(22(15)36-25(2)6-3-7-25)18-4-8-31-20-12-17(37-23(18)20)13-33-21(34)5-9-32(24(33)35)14-26(28,29)30/h4-5,8-12H,3,6-7,13-14H2,1-2H3.

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

3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 550.00 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-(1-methylcyclobutyl)oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 158377707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).