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

C28H27NO5S — CID 1073801

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

(4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073801) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1073801
• Molecular Formula: C28H27NO5S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.16
• IUPAC Name: (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1
• InChI: InChI=1S/C28H27NO5S/c1-16-6-11-23(34-16)27-25(28(31)33-15-18-7-9-20(32-3)10-8-18)17(2)29-21-13-19(14-22(30)26(21)27)24-5-4-12-35-24/h4-12,19,27,29H,13-15H2,1-3H3/t19-,27-/m0/s1
• InChIKey: OLCKBVIUMJUNFE-PPHZAIPVSA-N
• XLogP: 5.76
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073801) is (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1.

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

The InChIKey is OLCKBVIUMJUNFE-PPHZAIPVSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-16-6-11-23(34-16)27-25(28(31)33-15-18-7-9-20(32-3)10-8-18)17(2)29-21-13-19(14-22(30)26(21)27)24-5-4-12-35-24/h4-12,19,27,29H,13-15H2,1-3H3/t19-,27-/m0/s1.

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

(4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1073801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).