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

C29H27FN4O3S — CID 170172486

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

3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid (PubChem CID 170172486) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 170172486
• Molecular Formula: C29H27FN4O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ncccc1N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C29H27FN4O3S/c30-21-17-25(22-8-15-38-26(22)18-21)33-13-11-32(12-14-33)10-7-19-3-4-20-5-6-27(35)34(24(20)16-19)23-2-1-9-31-28(23)29(36)37/h1-4,8-9,15-18H,5-7,10-14H2,(H,36,37)
• InChIKey: HCTMTJOWZLWVGM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid (CID 170172486) is 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

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

The InChIKey is HCTMTJOWZLWVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c30-21-17-25(22-8-15-38-26(22)18-21)33-13-11-32(12-14-33)10-7-19-3-4-20-5-6-27(35)34(24(20)16-19)23-2-1-9-31-28(23)29(36)37/h1-4,8-9,15-18H,5-7,10-14H2,(H,36,37).

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

3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170172486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).