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

C28H29N3O4S — CID 1166336

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

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1166336) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 1166336
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3cccc(OC)c3)cc2c1
• InChI: InChI=1S/C28H29N3O4S/c1-4-35-25-12-13-26-20(15-25)14-21(27(32)30-26)18-31(17-19-8-10-23(33-2)11-9-19)28(36)29-22-6-5-7-24(16-22)34-3/h5-16H,4,17-18H2,1-3H3,(H,29,36)(H,30,32)
• InChIKey: XHCOESOOOALPEX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.34
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-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 1166336) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)Nc3cccc(OC)c3)cc2c1.

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

The InChIKey is XHCOESOOOALPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-35-25-12-13-26-20(15-25)14-21(27(32)30-26)18-31(17-19-8-10-23(33-2)11-9-19)28(36)29-22-6-5-7-24(16-22)34-3/h5-16H,4,17-18H2,1-3H3,(H,29,36)(H,30,32).

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

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 503.62 g/mol, XLogP of 5.34, 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-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1166336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).