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

C22H23NO3S2 — CID 3146835

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

ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3146835) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3146835
• Molecular Formula: C22H23NO3S2
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.11
• IUPAC Name: ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C)s1
• InChI: InChI=1S/C22H23NO3S2/c1-4-26-22(25)19-13(3)23-15-10-14(17-6-5-9-27-17)11-16(24)20(15)21(19)18-8-7-12(2)28-18/h5-9,14,21,23H,4,10-11H2,1-3H3
• InChIKey: QXTJFNRAFHZODL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3146835) is ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C)s1.

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

The InChIKey is QXTJFNRAFHZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-4-26-22(25)19-13(3)23-15-10-14(17-6-5-9-27-17)11-16(24)20(15)21(19)18-8-7-12(2)28-18/h5-9,14,21,23H,4,10-11H2,1-3H3.

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

ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3146835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).