methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H25N3O5S — CID 5167437

About methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 5167437) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 5167437
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=S)Nc3ccc(OC)cc3)C2=O)cc1
• InChI: InChI=1S/C27H25N3O5S/c1-34-22-14-10-20(11-15-22)28-27(36)29(17-18-6-4-3-5-7-18)23-16-24(31)30(25(23)32)21-12-8-19(9-13-21)26(33)35-2/h3-15,23H,16-17H2,1-2H3,(H,28,36)
• InChIKey: KRZVDKDMWGJZED-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 5167437) is methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=S)Nc3ccc(OC)cc3)C2=O)cc1.

What is the InChIKey of methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is KRZVDKDMWGJZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-34-22-14-10-20(11-15-22)28-27(36)29(17-18-6-4-3-5-7-18)23-16-24(31)30(25(23)32)21-12-8-19(9-13-21)26(33)35-2/h3-15,23H,16-17H2,1-2H3,(H,28,36).

What are the key properties of methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 503.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 5167437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).