[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C29H23N3O5S — CID 18893985

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18893985) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 18893985
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc5ccccc5c4)cc3)C2=O)c1
• InChI: InChI=1S/C29H23N3O5S/c30-21-6-3-7-24(15-21)38-25-16-27(34)32(28(25)35)23-12-9-19(10-13-23)29(36)37-17-26(33)31-22-11-8-18-4-1-2-5-20(18)14-22/h1-15,25H,16-17,30H2,(H,31,33)
• InChIKey: LHAMRQRSFREXCK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18893985) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc5ccccc5c4)cc3)C2=O)c1.

What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is LHAMRQRSFREXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c30-21-6-3-7-24(15-21)38-25-16-27(34)32(28(25)35)23-12-9-19(10-13-23)29(36)37-17-26(33)31-22-11-8-18-4-1-2-5-20(18)14-22/h1-15,25H,16-17,30H2,(H,31,33).

What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 525.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18893985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).