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

C26H26ClNO4S — CID 1043942

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

[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1043942) has the molecular formula C26H26ClNO4S and a molecular weight of 484.02 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1043942
• Molecular Formula: C26H26ClNO4S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.13
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C26H26ClNO4S/c1-15-23(26(30)32-14-19-7-3-9-31-19)24(16-5-2-6-18(27)11-16)25-20(28-15)12-17(13-21(25)29)22-8-4-10-33-22/h2,4-6,8,10-11,17,19,24,28H,3,7,9,12-14H2,1H3/t17-,19+,24-/m1/s1
• InChIKey: AJDIJQYZAPMCFC-YIGJPRQDSA-N
• XLogP: 5.49
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1043942) is [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1.

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

The InChIKey is AJDIJQYZAPMCFC-YIGJPRQDSA-N. The full InChI is InChI=1S/C26H26ClNO4S/c1-15-23(26(30)32-14-19-7-3-9-31-19)24(16-5-2-6-18(27)11-16)25-20(28-15)12-17(13-21(25)29)22-8-4-10-33-22/h2,4-6,8,10-11,17,19,24,28H,3,7,9,12-14H2,1H3/t17-,19+,24-/m1/s1.

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

[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 484.02 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).