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

C23H25NO4S — CID 1073394

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

propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073394) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-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: propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1073394
• Molecular Formula: C23H25NO4S
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.15
• IUPAC Name: propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C23H25NO4S/c1-12(2)27-23(26)20-14(4)24-16-10-15(19-6-5-9-29-19)11-17(25)21(16)22(20)18-8-7-13(3)28-18/h5-9,12,15,22,24H,10-11H2,1-4H3/t15-,22-/m1/s1
• InChIKey: COYXAENZIJPINH-IVZQSRNASA-N
• XLogP: 4.96
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7R)-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 propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073394) is propan-2-yl (4S,7R)-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 propan-2-yl (4S,7R)-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 propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1.

What is the InChIKey of propan-2-yl (4S,7R)-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 COYXAENZIJPINH-IVZQSRNASA-N. The full InChI is InChI=1S/C23H25NO4S/c1-12(2)27-23(26)20-14(4)24-16-10-15(19-6-5-9-29-19)11-17(25)21(16)22(20)18-8-7-13(3)28-18/h5-9,12,15,22,24H,10-11H2,1-4H3/t15-,22-/m1/s1.

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

propan-2-yl (4S,7R)-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 411.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-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 1073394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).