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

C28H31NO6S — CID 51672815

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

[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51672815) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-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 (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51672815
• Molecular Formula: C28H31NO6S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.19
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC
• InChI: InChI=1S/C28H31NO6S/c1-16-25(28(31)35-15-19-6-4-10-34-19)26(17-8-9-22(32-2)23(14-17)33-3)27-20(29-16)12-18(13-21(27)30)24-7-5-11-36-24/h5,7-9,11,14,18-19,26,29H,4,6,10,12-13,15H2,1-3H3/t18-,19+,26+/m1/s1
• InChIKey: HPCXPFNJSIBWTH-MVYHEMRASA-N
• XLogP: 4.85
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-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 (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51672815) is [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-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 (4R,7R)-4-(3,4-dimethoxyphenyl)-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 (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC.

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

The InChIKey is HPCXPFNJSIBWTH-MVYHEMRASA-N. The full InChI is InChI=1S/C28H31NO6S/c1-16-25(28(31)35-15-19-6-4-10-34-19)26(17-8-9-22(32-2)23(14-17)33-3)27-20(29-16)12-18(13-21(27)30)24-7-5-11-36-24/h5,7-9,11,14,18-19,26,29H,4,6,10,12-13,15H2,1-3H3/t18-,19+,26+/m1/s1.

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

[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51672815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).