ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C30H30FN3O6S — CID 3540175

About ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 3540175) has the molecular formula C30H30FN3O6S and a molecular weight of 579.65 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 3540175
• Molecular Formula: C30H30FN3O6S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.18
• IUPAC Name: ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=S)Nc3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C30H30FN3O6S/c1-4-40-29(37)20-6-12-23(13-7-20)34-27(35)18-24(28(34)36)33(30(41)32-22-10-8-21(31)9-11-22)16-15-19-5-14-25(38-2)26(17-19)39-3/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,32,41)
• InChIKey: BYIDBMYTYOSUOO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 3540175) is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=S)Nc3ccc(F)cc3)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is BYIDBMYTYOSUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6S/c1-4-40-29(37)20-6-12-23(13-7-20)34-27(35)18-24(28(34)36)33(30(41)32-22-10-8-21(31)9-11-22)16-15-19-5-14-25(38-2)26(17-19)39-3/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,32,41).

What are the key properties of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 579.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 3540175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).