1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea

C27H26FN3O4S — CID 1149871

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 1149871) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
• PubChem CID: 1149871
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
• SMILES: COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C27H26FN3O4S/c1-33-23-7-5-4-6-21(23)30-27(36)31(15-17-8-10-20(28)11-9-17)16-19-12-18-13-24(34-2)25(35-3)14-22(18)29-26(19)32/h4-14H,15-16H2,1-3H3,(H,29,32)(H,30,36)
• InChIKey: CRXOXRWXTUAWLS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.09
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea?

The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea (CID 1149871) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea.

What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea?

The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea?

The InChIKey is CRXOXRWXTUAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-33-23-7-5-4-6-21(23)30-27(36)31(15-17-8-10-20(28)11-9-17)16-19-12-18-13-24(34-2)25(35-3)14-22(18)29-26(19)32/h4-14H,15-16H2,1-3H3,(H,29,32)(H,30,36).

What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea?

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 507.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1149871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).