[(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H26FNO4S — CID 28852000

About [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 28852000) has the molecular formula C26H26FNO4S and a molecular weight of 467.56 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 28852000
• Molecular Formula: C26H26FNO4S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.16
• IUPAC Name: [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1
• InChI: InChI=1S/C26H26FNO4S/c1-15-23(26(30)32-14-19-4-2-10-31-19)25(22-5-3-11-33-22)24-20(28-15)12-17(13-21(24)29)16-6-8-18(27)9-7-16/h3,5-9,11,17,19,25,28H,2,4,10,12-14H2,1H3/t17-,19-,25-/m1/s1
• InChIKey: CVNYNFCLNKLLTF-RAWGQGSESA-N
• XLogP: 4.97
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 28852000) is [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1.

What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CVNYNFCLNKLLTF-RAWGQGSESA-N. The full InChI is InChI=1S/C26H26FNO4S/c1-15-23(26(30)32-14-19-4-2-10-31-19)25(22-5-3-11-33-22)24-20(28-15)12-17(13-21(24)29)16-6-8-18(27)9-7-16/h3,5-9,11,17,19,25,28H,2,4,10,12-14H2,1H3/t17-,19-,25-/m1/s1.

What are the key properties of [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 28852000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).