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

C23H22F3NOS2 — CID 4534724

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

(5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 4534724) has the molecular formula C23H22F3NOS2 and a molecular weight of 449.56 g/mol. Its IUPAC name is (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• PubChem CID: 4534724
• Molecular Formula: C23H22F3NOS2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.11
• IUPAC Name: (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCc3sccc3C2c2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C23H22F3NOS2/c1-22(2,3)19-9-8-18(30-19)21(28)27-12-10-17-16(11-13-29-17)20(27)14-4-6-15(7-5-14)23(24,25)26/h4-9,11,13,20H,10,12H2,1-3H3
• InChIKey: GOFCADCPWHXIAG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 4534724) is (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

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

The canonical SMILES for (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCc3sccc3C2c2ccc(C(F)(F)F)cc2)s1.

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

The InChIKey is GOFCADCPWHXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NOS2/c1-22(2,3)19-9-8-18(30-19)21(28)27-12-10-17-16(11-13-29-17)20(27)14-4-6-15(7-5-14)23(24,25)26/h4-9,11,13,20H,10,12H2,1-3H3.

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

(5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 449.56 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 4534724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).