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

C29H34FN3O3S2 — CID 169135762

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

ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 169135762) has the molecular formula C29H34FN3O3S2 and a molecular weight of 555.74 g/mol. Its IUPAC name is ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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: ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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: 169135762
• Molecular Formula: C29H34FN3O3S2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.20
• IUPAC Name: ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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(-c3ncc4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.CC.CC
• InChI: InChI=1S/C25H22FN3O3S2.2C2H6/c1-3-21(30)29-8-6-18-20(14-29)34-25(28-18)23-22(24-15(13-27-23)7-11-33-24)17-5-4-16(26)12-19(17)32-10-9-31-2;2*1-2/h3-5,7,11-13H,1,6,8-10,14H2,2H3;2*1-2H3
• InChIKey: HORKFESESDAFLI-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 169135762) is ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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(-c3ncc4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.CC.CC.

What is the InChIKey of ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 HORKFESESDAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2.2C2H6/c1-3-21(30)29-8-6-18-20(14-29)34-25(28-18)23-22(24-15(13-27-23)7-11-33-24)17-5-4-16(26)12-19(17)32-10-9-31-2;2*1-2/h3-5,7,11-13H,1,6,8-10,14H2,2H3;2*1-2H3.

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

ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 555.74 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[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 169135762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).