7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

C28H25FN4O2S — CID 176827571

About 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (PubChem CID 176827571) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.

Molecular Properties

• Compound Name: 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
• PubChem CID: 176827571
• Molecular Formula: C28H25FN4O2S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.17
• IUPAC Name: 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2cnc[nH]2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C28H25FN4O2S/c1-34-9-10-35-24-13-20(29)4-5-21(24)25-27(23-15-31-16-32-23)33-26(22-7-11-36-28(22)25)18-2-3-19-14-30-8-6-17(19)12-18/h2-5,7,11-13,15-16,30H,6,8-10,14H2,1H3,(H,31,32)
• InChIKey: RODADGAMFKLGQR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?

The IUPAC name of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (CID 176827571) is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.

What is the SMILES notation for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?

The canonical SMILES for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is COCCOc1cc(F)ccc1-c1c(-c2cnc[nH]2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.

What is the InChIKey of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?

The InChIKey is RODADGAMFKLGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-34-9-10-35-24-13-20(29)4-5-21(24)25-27(23-15-31-16-32-23)33-26(22-7-11-36-28(22)25)18-2-3-19-14-30-8-6-17(19)12-18/h2-5,7,11-13,15-16,30H,6,8-10,14H2,1H3,(H,31,32).

What are the key properties of 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine has a molecular weight of 500.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-imidazol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 176827571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).