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

C27H25ClF3N3O4S — CID 138609719

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

3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609719) has the molecular formula C27H25ClF3N3O4S and a molecular weight of 580.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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-[5-chloro-2-(4-hydroxycyclohexyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609719
• Molecular Formula: C27H25ClF3N3O4S
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.12
• IUPAC Name: 3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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)c1OC1CCC(O)CC1
• InChI: InChI=1S/C27H25ClF3N3O4S/c1-15-10-16(28)11-21(24(15)38-18-4-2-17(35)3-5-18)20-6-8-32-22-12-19(39-25(20)22)13-34-23(36)7-9-33(26(34)37)14-27(29,30)31/h6-12,17-18,35H,2-5,13-14H2,1H3
• InChIKey: XMVWJKZACDCRFK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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-[5-chloro-2-(4-hydroxycyclohexyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609719) is 3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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-[5-chloro-2-(4-hydroxycyclohexyl)oxy-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)c1OC1CCC(O)CC1.

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

The InChIKey is XMVWJKZACDCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4S/c1-15-10-16(28)11-21(24(15)38-18-4-2-17(35)3-5-18)20-6-8-32-22-12-19(39-25(20)22)13-34-23(36)7-9-33(26(34)37)14-27(29,30)31/h6-12,17-18,35H,2-5,13-14H2,1H3.

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

3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 580.03 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-(4-hydroxycyclohexyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).