3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea

C28H29N3O3S — CID 1171804

About 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea

3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 1171804) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea
• PubChem CID: 1171804
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea
• SMILES: CCc1ccc(NC(=S)N(Cc2ccccc2OC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C28H29N3O3S/c1-4-19-9-12-23(13-10-19)29-28(35)31(17-21-7-5-6-8-26(21)34-3)18-22-15-20-11-14-24(33-2)16-25(20)30-27(22)32/h5-16H,4,17-18H2,1-3H3,(H,29,35)(H,30,32)
• InChIKey: MABKATYCUTTZMZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.51
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 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea?

The IUPAC name of 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea (CID 1171804) is 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea is CCc1ccc(NC(=S)N(Cc2ccccc2OC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea?

The InChIKey is MABKATYCUTTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-19-9-12-23(13-10-19)29-28(35)31(17-21-7-5-6-8-26(21)34-3)18-22-15-20-11-14-24(33-2)16-25(20)30-27(22)32/h5-16H,4,17-18H2,1-3H3,(H,29,35)(H,30,32).

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

3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 487.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1171804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).