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

C26H26FNO3S — CID 1043946

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

cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1043946) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1043946
• Molecular Formula: C26H26FNO3S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.16
• IUPAC Name: cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C26H26FNO3S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(27)12-16)25-20(28-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,28H,2-3,8-9,13-14H2,1H3/t17-,24-/m0/s1
• InChIKey: UPLNYDVMBKHCPY-XDHUDOTRSA-N
• XLogP: 5.73
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1043946) is cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1.

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

The InChIKey is UPLNYDVMBKHCPY-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-15-23(26(30)31-19-8-2-3-9-19)24(16-6-4-7-18(27)12-16)25-20(28-15)13-17(14-21(25)29)22-10-5-11-32-22/h4-7,10-12,17,19,24,28H,2-3,8-9,13-14H2,1H3/t17-,24-/m0/s1.

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

cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1043946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).