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

C29H30F3N3O3S — CID 98637865

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

2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 98637865) has the molecular formula C29H30F3N3O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 98637865
• Molecular Formula: C29H30F3N3O3S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1
• InChI: InChI=1S/C29H30F3N3O3S/c1-19-17-33(14-15-35(19)28(37)21-3-7-22(8-4-21)29(30,31)32)26(36)18-34-13-11-25-24(12-16-39-25)27(34)20-5-9-23(38-2)10-6-20/h3-10,12,16,19,27H,11,13-15,17-18H2,1-2H3/t19-,27-/m1/s1
• InChIKey: UIVXQKBPQQNHLQ-XHCCPWGMSA-N
• XLogP: 5.10
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 98637865) is 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc1.

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

The InChIKey is UIVXQKBPQQNHLQ-XHCCPWGMSA-N. The full InChI is InChI=1S/C29H30F3N3O3S/c1-19-17-33(14-15-35(19)28(37)21-3-7-22(8-4-21)29(30,31)32)26(36)18-34-13-11-25-24(12-16-39-25)27(34)20-5-9-23(38-2)10-6-20/h3-10,12,16,19,27H,11,13-15,17-18H2,1-2H3/t19-,27-/m1/s1.

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

2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 557.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98637865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).