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

C31H38FN3O3S — CID 169207506

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

methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate (PubChem CID 169207506) has the molecular formula C31H38FN3O3S and a molecular weight of 551.73 g/mol. Its IUPAC name is methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate.

Molecular Properties

• Compound Name: methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate
• PubChem CID: 169207506
• Molecular Formula: C31H38FN3O3S
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.26
• IUPAC Name: methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate
• SMILES: CCCCCC(C(=O)OC)N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C31H38FN3O3S/c1-3-4-5-6-26(31(37)38-2)35-27-19-22(7-8-23(27)9-10-30(35)36)11-13-33-14-16-34(17-15-33)28-20-24(32)21-29-25(28)12-18-39-29/h7-8,12,18-21,26H,3-6,9-11,13-17H2,1-2H3
• InChIKey: KSFCVICJKYRLMO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 53.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate (CID 169207506) is methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate.

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

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

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

The InChIKey is KSFCVICJKYRLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3S/c1-3-4-5-6-26(31(37)38-2)35-27-19-22(7-8-23(27)9-10-30(35)36)11-13-33-14-16-34(17-15-33)28-20-24(32)21-29-25(28)12-18-39-29/h7-8,12,18-21,26H,3-6,9-11,13-17H2,1-2H3.

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

methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate has a molecular weight of 551.73 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate is sourced from PubChem (CID 169207506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).