ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C24H28N2O5S — CID 53299966

About ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299966) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• PubChem CID: 53299966
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccs1)C2
• InChI: InChI=1S/C24H28N2O5S/c1-2-30-23(29)24-10-4-3-9-20(24)26(16-18-7-5-11-31-18)22(28)17(14-24)13-21(27)25-15-19-8-6-12-32-19/h5-9,11-12,17H,2-4,10,13-16H2,1H3,(H,25,27)/t17-,24+/m1/s1
• InChIKey: PJDANGPJPNWNPS-OSPHWJPCSA-N
• XLogP: 4.01
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299966) is ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccs1)C2.

What is the InChIKey of ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The InChIKey is PJDANGPJPNWNPS-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-2-30-23(29)24-10-4-3-9-20(24)26(16-18-7-5-11-31-18)22(28)17(14-24)13-21(27)25-15-19-8-6-12-32-19/h5-9,11-12,17H,2-4,10,13-16H2,1H3,(H,25,27)/t17-,24+/m1/s1.

What are the key properties of ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).