2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C31H36FN3O5S — CID 169207508

About 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 169207508) has the molecular formula C31H36FN3O5S and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• PubChem CID: 169207508
• Molecular Formula: C31H36FN3O5S
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• SMILES: CC(C)(C)OC(=O)C(CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21)C(=O)O
• InChI: InChI=1S/C31H36FN3O5S/c1-31(2,3)40-30(39)24(29(37)38)19-35-25-16-20(4-5-21(25)6-7-28(35)36)8-10-33-11-13-34(14-12-33)26-17-22(32)18-27-23(26)9-15-41-27/h4-5,9,15-18,24H,6-8,10-14,19H2,1-3H3,(H,37,38)
• InChIKey: UVUFXPGPLJDRKM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The IUPAC name of 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 169207508) is 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

What is the SMILES notation for 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The canonical SMILES for 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21)C(=O)O.

What is the InChIKey of 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The InChIKey is UVUFXPGPLJDRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5S/c1-31(2,3)40-30(39)24(29(37)38)19-35-25-16-20(4-5-21(25)6-7-28(35)36)8-10-33-11-13-34(14-12-33)26-17-22(32)18-27-23(26)9-15-41-27/h4-5,9,15-18,24H,6-8,10-14,19H2,1-3H3,(H,37,38).

What are the key properties of 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 581.71 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 169207508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).