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

C28H29F2N3O2S — CID 93008192

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

2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 93008192) has the molecular formula C28H29F2N3O2S and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 93008192
• Molecular Formula: C28H29F2N3O2S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone
• SMILES: C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C28H29F2N3O2S/c1-19-17-31(12-13-33(19)26(34)15-20-5-7-22(29)8-6-20)27(35)18-32-11-9-25-24(10-14-36-25)28(32)21-3-2-4-23(30)16-21/h2-8,10,14,16,19,28H,9,11-13,15,17-18H2,1H3/t19-,28-/m0/s1
• InChIKey: ZZSBMJCFTZETJB-VKGTZQKMSA-N
• XLogP: 4.28
• 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	509.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone (CID 93008192) is 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone.

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

The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Cc1ccc(F)cc1.

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

The InChIKey is ZZSBMJCFTZETJB-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H29F2N3O2S/c1-19-17-31(12-13-33(19)26(34)15-20-5-7-22(29)8-6-20)27(35)18-32-11-9-25-24(10-14-36-25)28(32)21-3-2-4-23(30)16-21/h2-8,10,14,16,19,28H,9,11-13,15,17-18H2,1H3/t19-,28-/m0/s1.

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

2-(4-fluorophenyl)-1-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 509.62 g/mol, XLogP of 4.28, 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-[(2S)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 93008192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).