1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea

C26H27N3O3S — CID 1140350

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 1140350) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
• PubChem CID: 1140350
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)cc2c1
• InChI: InChI=1S/C26H27N3O3S/c1-3-31-22-11-12-24-20(15-22)14-21(25(30)28-24)16-29(17-23-10-7-13-32-23)26(33)27-18(2)19-8-5-4-6-9-19/h4-15,18H,3,16-17H2,1-2H3,(H,27,33)(H,28,30)/t18-/m0/s1
• InChIKey: ARAIBYFTMLLZDJ-SFHVURJKSA-N
• XLogP: 5.16
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea?

The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea (CID 1140350) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea.

What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea?

The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)cc2c1.

What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea?

The InChIKey is ARAIBYFTMLLZDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-31-22-11-12-24-20(15-22)14-21(25(30)28-24)16-29(17-23-10-7-13-32-23)26(33)27-18(2)19-8-5-4-6-9-19/h4-15,18H,3,16-17H2,1-2H3,(H,27,33)(H,28,30)/t18-/m0/s1.

What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea?

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 461.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 1140350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).