1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

C23H24N2O4S — CID 70125673

About 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 70125673) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70125673
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1CCCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)sc21
• InChI: InChI=1S/C23H24N2O4S/c1-24-17-5-3-4-12-10-18(30-22(12)17)14-8-9-15-19(21(14)29-2)25(13-6-7-13)11-16(20(15)26)23(27)28/h8-11,13,17,24H,3-7H2,1-2H3,(H,27,28)
• InChIKey: XSQXLZKQZORFPM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 70125673) is 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is CNC1CCCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)sc21.

What is the InChIKey of 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XSQXLZKQZORFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-24-17-5-3-4-12-10-18(30-22(12)17)14-8-9-15-19(21(14)29-2)25(13-6-7-13)11-16(20(15)26)23(27)28/h8-11,13,17,24H,3-7H2,1-2H3,(H,27,28).

What are the key properties of 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70125673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).