3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C32H35ClF3N4O4S+ — CID 138609774

About 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609774) has the molecular formula C32H35ClF3N4O4S+ and a molecular weight of 664.17 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609774
• Molecular Formula: C32H35ClF3N4O4S+
• Molecular Weight: 664.17 g/mol
• Exact Mass: 663.20
• IUPAC Name: 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: COC[C@@H]1CCC[N+]1(C)C1CC(Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)C1
• InChI: InChI=1S/C32H35ClF3N4O4S/c1-19-11-20(33)12-26(29(19)44-23-13-22(14-23)40(2)10-4-5-21(40)17-43-3)25-6-8-37-27-15-24(45-30(25)27)16-39-28(41)7-9-38(31(39)42)18-32(34,35)36/h6-9,11-12,15,21-23H,4-5,10,13-14,16-18H2,1-3H3/q+1/t21-,22?,23?,40?/m0/s1
• InChIKey: OGUYKGRQMNHFNG-PUGVSAGOSA-N
• XLogP: 6.02
• TPSA: 75.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.17
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609774) is 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is COC[C@@H]1CCC[N+]1(C)C1CC(Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)C1.

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

The InChIKey is OGUYKGRQMNHFNG-PUGVSAGOSA-N. The full InChI is InChI=1S/C32H35ClF3N4O4S/c1-19-11-20(33)12-26(29(19)44-23-13-22(14-23)40(2)10-4-5-21(40)17-43-3)25-6-8-37-27-15-24(45-30(25)27)16-39-28(41)7-9-38(31(39)42)18-32(34,35)36/h6-9,11-12,15,21-23H,4-5,10,13-14,16-18H2,1-3H3/q+1/t21-,22?,23?,40?/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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 664.17 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[3-[(2S)-2-(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]cyclobutyl]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 138609774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).