(7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C24H18F3NO3S — CID 21264400

About (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 21264400) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 21264400
• Molecular Formula: C24H18F3NO3S
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.10
• IUPAC Name: (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: COc1cccc2cc(C(=O)N3CCc4sccc4C3c3ccc(C(F)(F)F)cc3)oc12
• InChI: InChI=1S/C24H18F3NO3S/c1-30-18-4-2-3-15-13-19(31-22(15)18)23(29)28-11-9-20-17(10-12-32-20)21(28)14-5-7-16(8-6-14)24(25,26)27/h2-8,10,12-13,21H,9,11H2,1H3
• InChIKey: JPXJIPAPMXNKPH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 21264400) is (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

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

The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is COc1cccc2cc(C(=O)N3CCc4sccc4C3c3ccc(C(F)(F)F)cc3)oc12.

What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?

The InChIKey is JPXJIPAPMXNKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-30-18-4-2-3-15-13-19(31-22(15)18)23(29)28-11-9-20-17(10-12-32-20)21(28)14-5-7-16(8-6-14)24(25,26)27/h2-8,10,12-13,21H,9,11H2,1H3.

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

(7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 457.47 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methoxy-1-benzofuran-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 21264400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).