(3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione

C25H26ClN3O4S — CID 138609808

About (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione

(3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione (PubChem CID 138609808) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione
• PubChem CID: 138609808
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione
• SMILES: CO[C@@H]1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc(C)c4O[C@H]4CCCNC4)c3s2)C1=O
• InChI: InChI=1S/C25H26ClN3O4S/c1-14-8-15(26)9-19(23(14)33-16-4-3-6-27-12-16)18-5-7-28-20-10-17(34-24(18)20)13-29-22(30)11-21(32-2)25(29)31/h5,7-10,16,21,27H,3-4,6,11-13H2,1-2H3/t16-,21+/m0/s1
• InChIKey: DTTWOQSAMQFYKO-HRAATJIYSA-N
• XLogP: 4.33
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione?

The IUPAC name of (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione (CID 138609808) is (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione?

The canonical SMILES for (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione is CO[C@@H]1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc(C)c4O[C@H]4CCCNC4)c3s2)C1=O.

What is the InChIKey of (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione?

The InChIKey is DTTWOQSAMQFYKO-HRAATJIYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-14-8-15(26)9-19(23(14)33-16-4-3-6-27-12-16)18-5-7-28-20-10-17(34-24(18)20)13-29-22(30)11-21(32-2)25(29)31/h5,7-10,16,21,27H,3-4,6,11-13H2,1-2H3/t16-,21+/m0/s1.

What are the key properties of (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione?

(3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione has a molecular weight of 500.02 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-methoxypyrrolidine-2,5-dione is sourced from PubChem (CID 138609808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).