(4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C23H19F3N2OS — CID 28941144

About (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

(4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 28941144) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

• Compound Name: (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
• PubChem CID: 28941144
• Molecular Formula: C23H19F3N2OS
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.12
• IUPAC Name: (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
• SMILES: FC(F)(F)Oc1ccc([C@H]2c3ccsc3CCN2Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C23H19F3N2OS/c24-23(25,26)29-17-7-5-15(6-8-17)22-19-10-12-30-21(19)9-11-28(22)14-16-13-27-20-4-2-1-3-18(16)20/h1-8,10,12-13,22,27H,9,11,14H2/t22-/m0/s1
• InChIKey: ZQULYNPKHXTJFS-QFIPXVFZSA-N
• XLogP: 6.28
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The IUPAC name of (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 28941144) is (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

What is the SMILES notation for (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The canonical SMILES for (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is FC(F)(F)Oc1ccc([C@H]2c3ccsc3CCN2Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

The InChIKey is ZQULYNPKHXTJFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c24-23(25,26)29-17-7-5-15(6-8-17)22-19-10-12-30-21(19)9-11-28(22)14-16-13-27-20-4-2-1-3-18(16)20/h1-8,10,12-13,22,27H,9,11,14H2/t22-/m0/s1.

What are the key properties of (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?

(4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 428.48 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 28941144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).