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

C34H32F2N2O3S — CID 169134498

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

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (PubChem CID 169134498) has the molecular formula C34H32F2N2O3S and a molecular weight of 586.70 g/mol. Its IUPAC name is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
• PubChem CID: 169134498
• Molecular Formula: C34H32F2N2O3S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.21
• IUPAC Name: 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
• SMILES: COCCOc1cc(F)ccc1-c1c(-c2ccc(OC(C)C)cc2F)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C34H32F2N2O3S/c1-20(2)41-25-7-9-26(29(36)18-25)33-31(27-8-6-24(35)17-30(27)40-14-13-39-3)34-28(11-15-42-34)32(38-33)22-4-5-23-19-37-12-10-21(23)16-22/h4-9,11,15-18,20,37H,10,12-14,19H2,1-3H3
• InChIKey: LNQKCBVYNOEFGX-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
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-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (CID 169134498) is 7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is COCCOc1cc(F)ccc1-c1c(-c2ccc(OC(C)C)cc2F)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.

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

The InChIKey is LNQKCBVYNOEFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N2O3S/c1-20(2)41-25-7-9-26(29(36)18-25)33-31(27-8-6-24(35)17-30(27)40-14-13-39-3)34-28(11-15-42-34)32(38-33)22-4-5-23-19-37-12-10-21(23)16-22/h4-9,11,15-18,20,37H,10,12-14,19H2,1-3H3.

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

7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine has a molecular weight of 586.70 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 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-(2-fluoro-4-propan-2-yloxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 169134498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).