[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

C26H21F5N2O5S2 — CID 172557588

About [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 172557588) has the molecular formula C26H21F5N2O5S2 and a molecular weight of 600.59 g/mol. Its IUPAC name is [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
• PubChem CID: 172557588
• Molecular Formula: C26H21F5N2O5S2
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.08
• IUPAC Name: [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
• SMILES: COCCOc1cc(F)cc(F)c1-c1c(-c2ccc3c(c2)CNCC3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
• InChI: InChI=1S/C26H21F5N2O5S2/c1-36-7-8-37-20-12-17(27)11-19(28)21(20)22-23(15-3-2-14-4-6-32-13-16(14)10-15)33-25(18-5-9-39-24(18)22)38-40(34,35)26(29,30)31/h2-3,5,9-12,32H,4,6-8,13H2,1H3
• InChIKey: HPWUGIWKBABZMX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The IUPAC name of [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (CID 172557588) is [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is COCCOc1cc(F)cc(F)c1-c1c(-c2ccc3c(c2)CNCC3)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12.

What is the InChIKey of [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The InChIKey is HPWUGIWKBABZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2O5S2/c1-36-7-8-37-20-12-17(27)11-19(28)21(20)22-23(15-3-2-14-4-6-32-13-16(14)10-15)33-25(18-5-9-39-24(18)22)38-40(34,35)26(29,30)31/h2-3,5,9-12,32H,4,6-8,13H2,1H3.

What are the key properties of [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 600.59 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172557588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).