3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C29H33ClN4O3S — CID 138610630

About 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138610630) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138610630
• Molecular Formula: C29H33ClN4O3S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: CCN1CC[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)CC1(C)C
• InChI: InChI=1S/C29H33ClN4O3S/c1-6-33-12-8-20(16-29(33,3)4)37-26-18(2)13-19(30)14-23(26)22-7-10-31-24-15-21(38-27(22)24)17-34-25(35)9-11-32(5)28(34)36/h7,9-11,13-15,20H,6,8,12,16-17H2,1-5H3/t20-/m0/s1
• InChIKey: QUYFUQVJRZUKON-FQEVSTJZSA-N
• XLogP: 5.48
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138610630) is 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is CCN1CC[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)CC1(C)C.

What is the InChIKey of 3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is QUYFUQVJRZUKON-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-6-33-12-8-20(16-29(33,3)4)37-26-18(2)13-19(30)14-23(26)22-7-10-31-24-15-21(38-27(22)24)17-34-25(35)9-11-32(5)28(34)36/h7,9-11,13-15,20H,6,8,12,16-17H2,1-5H3/t20-/m0/s1.

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

3-[[7-[5-chloro-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 553.13 g/mol, XLogP of 5.48, 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-2-[(4S)-1-ethyl-2,2-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138610630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).