1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

C44H36FN3O4S2 — CID 176827767

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

1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 176827767) has the molecular formula C44H36FN3O4S2 and a molecular weight of 753.92 g/mol. Its IUPAC name is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 176827767
• Molecular Formula: C44H36FN3O4S2
• Molecular Weight: 753.92 g/mol
• Exact Mass: 753.21
• IUPAC Name: 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2nc(-c3nc(OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
• InChI: InChI=1S/C44H36FN3O4S2/c1-3-38(49)48-23-21-35-37(28-48)54-43(46-35)40-39(33-20-19-32(45)27-36(33)51-25-24-50-2)41-34(22-26-53-41)42(47-40)52-44(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h3-20,22,26-27H,1,21,23-25,28H2,2H3
• InChIKey: PCYHTUCCRXHHQG-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 73.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.92
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 176827767) is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.

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

The InChIKey is PCYHTUCCRXHHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FN3O4S2/c1-3-38(49)48-23-21-35-37(28-48)54-43(46-35)40-39(33-20-19-32(45)27-36(33)51-25-24-50-2)41-34(22-26-53-41)42(47-40)52-44(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h3-20,22,26-27H,1,21,23-25,28H2,2H3.

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

1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 753.92 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-trityloxythieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176827767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).