1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C27H28N4O3S — CID 1137283

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1137283) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 1137283
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1
• InChI: InChI=1S/C27H28N4O3S/c1-3-33-23-9-7-22(8-10-23)29-27(35)31(17-19-6-5-13-28-16-19)18-21-14-20-15-24(34-4-2)11-12-25(20)30-26(21)32/h5-16H,3-4,17-18H2,1-2H3,(H,29,35)(H,30,32)
• InChIKey: UOBWIFOLDIZPLS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1137283) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1.

What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is UOBWIFOLDIZPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-33-23-9-7-22(8-10-23)29-27(35)31(17-19-6-5-13-28-16-19)18-21-14-20-15-24(34-4-2)11-12-25(20)30-26(21)32/h5-16H,3-4,17-18H2,1-2H3,(H,29,35)(H,30,32).

What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 488.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).