5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione

C38H31N3O3S — CID 19957314

About 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione

5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione (PubChem CID 19957314) has the molecular formula C38H31N3O3S and a molecular weight of 609.75 g/mol. Its IUPAC name is 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione
• PubChem CID: 19957314
• Molecular Formula: C38H31N3O3S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.21
• IUPAC Name: 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione
• SMILES: Cn1c(COc2ccc(CC3SC(=O)C(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2ncccc21
• InChI: InChI=1S/C38H31N3O3S/c1-41-31-18-11-23-39-36(31)40-33(41)25-44-30-21-19-26(20-22-30)24-32-35(42)34(37(43)45-32)38(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-23,32,34H,24-25H2,1H3
• InChIKey: JRCJFJFTDUBYGW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione?

The IUPAC name of 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione (CID 19957314) is 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione.

What is the SMILES notation for 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione?

The canonical SMILES for 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)C(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2ncccc21.

What is the InChIKey of 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione?

The InChIKey is JRCJFJFTDUBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O3S/c1-41-31-18-11-23-39-36(31)40-33(41)25-44-30-21-19-26(20-22-30)24-32-35(42)34(37(43)45-32)38(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-23,32,34H,24-25H2,1H3.

What are the key properties of 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione?

5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione has a molecular weight of 609.75 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(1-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-tritylthiolane-2,4-dione is sourced from PubChem (CID 19957314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).