2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone

C29H32FN3O2S — CID 93008130

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

2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone (PubChem CID 93008130) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone
• PubChem CID: 93008130
• Molecular Formula: C29H32FN3O2S
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C)C1
• InChI: InChI=1S/C29H32FN3O2S/c1-20-5-3-4-6-24(20)29-25-12-16-36-26(25)11-13-32(29)19-28(35)31-14-15-33(21(2)18-31)27(34)17-22-7-9-23(30)10-8-22/h3-10,12,16,21,29H,11,13-15,17-19H2,1-2H3/t21-,29+/m1/s1
• InChIKey: SNVBROXDJJNKSC-PBBNMVCDSA-N
• XLogP: 4.45
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone (CID 93008130) is 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone is Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C)C1.

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

The InChIKey is SNVBROXDJJNKSC-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c1-20-5-3-4-6-24(20)29-25-12-16-36-26(25)11-13-32(29)19-28(35)31-14-15-33(21(2)18-31)27(34)17-22-7-9-23(30)10-8-22/h3-10,12,16,21,29H,11,13-15,17-19H2,1-2H3/t21-,29+/m1/s1.

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

2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone has a molecular weight of 505.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 93008130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).