1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

C26H27FN2O6S — CID 59888963

About 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59888963) has the molecular formula C26H27FN2O6S and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59888963
• Molecular Formula: C26H27FN2O6S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCCc2cc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3O)sc21
• InChI: InChI=1S/C26H27FN2O6S/c1-26(2,3)35-25(34)28-17-6-4-5-12-9-18(36-23(12)17)19-16(27)10-14-20(22(19)31)29(13-7-8-13)11-15(21(14)30)24(32)33/h9-11,13,17,31H,4-8H2,1-3H3,(H,28,34)(H,32,33)
• InChIKey: DGVOFXTYKGFBHO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 59888963) is 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)NC1CCCc2cc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3O)sc21.

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

The InChIKey is DGVOFXTYKGFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O6S/c1-26(2,3)35-25(34)28-17-6-4-5-12-9-18(36-23(12)17)19-16(27)10-14-20(22(19)31)29(13-7-8-13)11-15(21(14)30)24(32)33/h9-11,13,17,31H,4-8H2,1-3H3,(H,28,34)(H,32,33).

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

1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59888963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).