[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

C26H21F4N3O6S3 — CID 169134751

About [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate

[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 169134751) has the molecular formula C26H21F4N3O6S3 and a molecular weight of 643.66 g/mol. Its IUPAC name is [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
• PubChem CID: 169134751
• Molecular Formula: C26H21F4N3O6S3
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.05
• IUPAC Name: [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate
• SMILES: C=CC(=O)N1CCc2nc(-c3nc(OS(=O)(=O)C(F)(F)F)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
• InChI: InChI=1S/C26H21F4N3O6S3/c1-3-20(34)33-8-6-17-19(13-33)41-25(31-17)22-21(15-5-4-14(27)12-18(15)38-10-9-37-2)23-16(7-11-40-23)24(32-22)39-42(35,36)26(28,29)30/h3-5,7,11-12H,1,6,8-10,13H2,2H3
• InChIKey: MHYJHXNMXLBFRQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The IUPAC name of [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate (CID 169134751) is [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is C=CC(=O)N1CCc2nc(-c3nc(OS(=O)(=O)C(F)(F)F)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.

What is the InChIKey of [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

The InChIKey is MHYJHXNMXLBFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O6S3/c1-3-20(34)33-8-6-17-19(13-33)41-25(31-17)22-21(15-5-4-14(27)12-18(15)38-10-9-37-2)23-16(7-11-40-23)24(32-22)39-42(35,36)26(28,29)30/h3-5,7,11-12H,1,6,8-10,13H2,2H3.

What are the key properties of [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate?

[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 643.66 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169134751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).