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

C28H27NO4S — CID 1073806

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

2-phenylethyl (4S,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 1073806) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-phenylethyl (4S,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: 2-phenylethyl (4S,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: 1073806
• Molecular Formula: C28H27NO4S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-phenylethyl (4S,7S)-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)OCCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C28H27NO4S/c1-17-10-11-23(33-17)27-25(28(31)32-13-12-19-7-4-3-5-8-19)18(2)29-21-15-20(16-22(30)26(21)27)24-9-6-14-34-24/h3-11,14,20,27,29H,12-13,15-16H2,1-2H3/t20-,27+/m0/s1
• InChIKey: FRJNRLOEFYVGDY-CCLHPLFOSA-N
• XLogP: 5.80
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S,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 2-phenylethyl (4S,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073806) is 2-phenylethyl (4S,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 2-phenylethyl (4S,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 2-phenylethyl (4S,7S)-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)OCCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1.

What is the InChIKey of 2-phenylethyl (4S,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 FRJNRLOEFYVGDY-CCLHPLFOSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-17-10-11-23(33-17)27-25(28(31)32-13-12-19-7-4-3-5-8-19)18(2)29-21-15-20(16-22(30)26(21)27)24-9-6-14-34-24/h3-11,14,20,27,29H,12-13,15-16H2,1-2H3/t20-,27+/m0/s1.

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

2-phenylethyl (4S,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 473.59 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S,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 1073806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).