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

C25H21ClF3N3O4S — CID 138610109

About 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610109) has the molecular formula C25H21ClF3N3O4S and a molecular weight of 551.97 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138610109
• Molecular Formula: C25H21ClF3N3O4S
• Molecular Weight: 551.97 g/mol
• Exact Mass: 551.09
• IUPAC Name: 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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)c1OC1CC(O)C1
• InChI: InChI=1S/C25H21ClF3N3O4S/c1-13-6-14(26)7-19(22(13)36-16-8-15(33)9-16)18-2-4-30-20-10-17(37-23(18)20)11-32-21(34)3-5-31(24(32)35)12-25(27,28)29/h2-7,10,15-16,33H,8-9,11-12H2,1H3
• InChIKey: KJQMCYNIBMDLAX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.97
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610109) is 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)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)c1OC1CC(O)C1.

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

The InChIKey is KJQMCYNIBMDLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4S/c1-13-6-14(26)7-19(22(13)36-16-8-15(33)9-16)18-2-4-30-20-10-17(37-23(18)20)11-32-21(34)3-5-31(24(32)35)12-25(27,28)29/h2-7,10,15-16,33H,8-9,11-12H2,1H3.

What are the key properties of 3-[[7-[5-chloro-2-(3-hydroxycyclobutyl)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-(3-hydroxycyclobutyl)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 551.97 g/mol, XLogP of 4.76, 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-(3-hydroxycyclobutyl)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 138610109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).