[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid

C28H31FN4O3S — CID 175953034

About [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid (PubChem CID 175953034) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid.

Molecular Properties

• Compound Name: [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid
• PubChem CID: 175953034
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid
• SMILES: C=C(C)CN(C(=O)O)N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C28H31FN4O3S/c1-19(2)18-32(28(35)36)33-24-15-20(3-4-21(24)5-6-27(33)34)7-9-30-10-12-31(13-11-30)25-16-22(29)17-26-23(25)8-14-37-26/h3-4,8,14-17H,1,5-7,9-13,18H2,2H3,(H,35,36)
• InChIKey: XYAQLWWHPPWOAI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid?

The IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid (CID 175953034) is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid.

What is the SMILES notation for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid?

The canonical SMILES for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid is C=C(C)CN(C(=O)O)N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

What is the InChIKey of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid?

The InChIKey is XYAQLWWHPPWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-19(2)18-32(28(35)36)33-24-15-20(3-4-21(24)5-6-27(33)34)7-9-30-10-12-31(13-11-30)25-16-22(29)17-26-23(25)8-14-37-26/h3-4,8,14-17H,1,5-7,9-13,18H2,2H3,(H,35,36).

What are the key properties of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid?

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid has a molecular weight of 522.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid is sourced from PubChem (CID 175953034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).