3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C21H16F3NO2S — CID 70218577

About 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 70218577) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 70218577
• Molecular Formula: C21H16F3NO2S
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.09
• IUPAC Name: 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccco1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H16F3NO2S/c22-21(23,24)15-5-3-14(4-6-15)20-17-10-13-28-18(17)9-11-25(20)19(26)8-7-16-2-1-12-27-16/h1-8,10,12-13,20H,9,11H2
• InChIKey: VWJVKOJDXJQSRM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 33.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 70218577) is 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is O=C(C=Cc1ccco1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1.

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

The InChIKey is VWJVKOJDXJQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c22-21(23,24)15-5-3-14(4-6-15)20-17-10-13-28-18(17)9-11-25(20)19(26)8-7-16-2-1-12-27-16/h1-8,10,12-13,20H,9,11H2.

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

3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 403.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 70218577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).