1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H26FN3O3S — CID 14839364

About 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 14839364) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14839364
• Molecular Formula: C26H26FN3O3S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.17
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4sc5ccccc5c4C)C3)cc21
• InChI: InChI=1S/C26H26FN3O3S/c1-4-29-13-18(26(32)33)24(31)17-11-19(27)21(12-20(17)29)30-10-9-28(3)22(14-30)25-15(2)16-7-5-6-8-23(16)34-25/h5-8,11-13,22H,4,9-10,14H2,1-3H3,(H,32,33)
• InChIKey: PEXYRXXXONCVNB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 14839364) is 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4sc5ccccc5c4C)C3)cc21.

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

The InChIKey is PEXYRXXXONCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-4-29-13-18(26(32)33)24(31)17-11-19(27)21(12-20(17)29)30-10-9-28(3)22(14-30)25-15(2)16-7-5-6-8-23(16)34-25/h5-8,11-13,22H,4,9-10,14H2,1-3H3,(H,32,33).

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

1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14839364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).