1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

C28H28FN3O2S — CID 93117058

About 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 93117058) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 93117058
• Molecular Formula: C28H28FN3O2S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
• SMILES: C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)CCc1ccccc1
• InChI: InChI=1S/C28H28FN3O2S/c1-20-18-30(13-14-31(20)26(33)11-10-21-6-3-2-4-7-21)27(34)25-17-23-12-15-35-28(23)32(25)19-22-8-5-9-24(29)16-22/h2-9,12,15-17,20H,10-11,13-14,18-19H2,1H3/t20-/m0/s1
• InChIKey: UISJLOOTSFBCRB-FQEVSTJZSA-N
• XLogP: 5.20
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (CID 93117058) is 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)CCc1ccccc1.

What is the InChIKey of 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?

The InChIKey is UISJLOOTSFBCRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-20-18-30(13-14-31(20)26(33)11-10-21-6-3-2-4-7-21)27(34)25-17-23-12-15-35-28(23)32(25)19-22-8-5-9-24(29)16-22/h2-9,12,15-17,20H,10-11,13-14,18-19H2,1H3/t20-/m0/s1.

What are the key properties of 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?

1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 489.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 93117058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).