2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

C28H28F3N3O2S — CID 93003628

About 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 93003628) has the molecular formula C28H28F3N3O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 93003628
• Molecular Formula: C28H28F3N3O2S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H28F3N3O2S/c1-19-4-2-3-5-22(19)26-23-11-17-37-24(23)10-12-34(26)18-25(35)32-13-15-33(16-14-32)27(36)20-6-8-21(9-7-20)28(29,30)31/h2-9,11,17,26H,10,12-16,18H2,1H3/t26-/m1/s1
• InChIKey: MVHYNNWEOMDLLE-AREMUKBSSA-N
• XLogP: 5.01
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 93003628) is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?

The InChIKey is MVHYNNWEOMDLLE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28F3N3O2S/c1-19-4-2-3-5-22(19)26-23-11-17-37-24(23)10-12-34(26)18-25(35)32-13-15-33(16-14-32)27(36)20-6-8-21(9-7-20)28(29,30)31/h2-9,11,17,26H,10,12-16,18H2,1H3/t26-/m1/s1.

What are the key properties of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 527.61 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 93003628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).