3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C28H27N3O4S — CID 3175963

About 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175963) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• PubChem CID: 3175963
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• SMILES: CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C28H27N3O4S/c1-3-19-6-4-5-7-23(19)30-28(36)31(15-18-8-10-22(33-2)11-9-18)16-21-12-20-13-25-26(35-17-34-25)14-24(20)29-27(21)32/h4-14H,3,15-17H2,1-2H3,(H,29,32)(H,30,36)
• InChIKey: DTHAYMSAWOVYQR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.23
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 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The IUPAC name of 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175963) is 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

What is the SMILES notation for 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The canonical SMILES for 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The InChIKey is DTHAYMSAWOVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-3-19-6-4-5-7-23(19)30-28(36)31(15-18-8-10-22(33-2)11-9-18)16-21-12-20-13-25-26(35-17-34-25)14-24(20)29-27(21)32/h4-14H,3,15-17H2,1-2H3,(H,29,32)(H,30,36).

What are the key properties of 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 501.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).