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

C27H29NO5S — CID 1322298

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

[(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1322298) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-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 (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1322298
• Molecular Formula: C27H29NO5S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.18
• IUPAC Name: [(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cccs1
• InChI: InChI=1S/C27H29NO5S/c1-16-24(27(30)33-15-18-7-5-11-32-18)26(23-10-6-12-34-23)25-20(28-16)13-17(14-21(25)29)19-8-3-4-9-22(19)31-2/h3-4,6,8-10,12,17-18,26,28H,5,7,11,13-15H2,1-2H3/t17-,18+,26-/m0/s1
• InChIKey: YTFQSSCJKLUBAS-DFXHWTJYSA-N
• XLogP: 4.84
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-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 (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1322298) is [(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-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 (4R,7S)-7-(2-methoxyphenyl)-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 (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cccs1.

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

The InChIKey is YTFQSSCJKLUBAS-DFXHWTJYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-16-24(27(30)33-15-18-7-5-11-32-18)26(23-10-6-12-34-23)25-20(28-16)13-17(14-21(25)29)19-8-3-4-9-22(19)31-2/h3-4,6,8-10,12,17-18,26,28H,5,7,11,13-15H2,1-2H3/t17-,18+,26-/m0/s1.

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

[(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-oxolan-2-yl]methyl (4R,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1322298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).