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

C26H23F2N3O2S — CID 93117059

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

(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 93117059) has the molecular formula C26H23F2N3O2S and a molecular weight of 479.55 g/mol. Its IUPAC name is (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 93117059
• Molecular Formula: C26H23F2N3O2S
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.15
• IUPAC Name: (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)c1ccccc1F
• InChI: InChI=1S/C26H23F2N3O2S/c1-17-15-29(10-11-30(17)24(32)21-7-2-3-8-22(21)28)25(33)23-14-19-9-12-34-26(19)31(23)16-18-5-4-6-20(27)13-18/h2-9,12-14,17H,10-11,15-16H2,1H3/t17-/m1/s1
• InChIKey: OULTXQHLQXXUQO-QGZVFWFLSA-N
• XLogP: 5.02
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone (CID 93117059) is (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone.

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

The canonical SMILES for (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)c1ccccc1F.

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

The InChIKey is OULTXQHLQXXUQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23F2N3O2S/c1-17-15-29(10-11-30(17)24(32)21-7-2-3-8-22(21)28)25(33)23-14-19-9-12-34-26(19)31(23)16-18-5-4-6-20(27)13-18/h2-9,12-14,17H,10-11,15-16H2,1H3/t17-/m1/s1.

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

(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 479.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93117059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).