2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide

C30H28N2O4S — CID 19059621

About 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide

2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 19059621) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
• PubChem CID: 19059621
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
• SMILES: CCOc1ccccc1NC(=O)C(Sc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1ccccc1
• InChI: InChI=1S/C30H28N2O4S/c1-2-36-26-15-9-8-14-25(26)31-28(33)27(20-10-4-3-5-11-20)37-22-18-16-21(17-19-22)32-29(34)23-12-6-7-13-24(23)30(32)35/h3-11,14-19,23-24,27H,2,12-13H2,1H3,(H,31,33)
• InChIKey: DKXYYOFFNUSVRI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?

The IUPAC name of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 19059621) is 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide.

What is the SMILES notation for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?

The canonical SMILES for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)C(Sc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1ccccc1.

What is the InChIKey of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?

The InChIKey is DKXYYOFFNUSVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-2-36-26-15-9-8-14-25(26)31-28(33)27(20-10-4-3-5-11-20)37-22-18-16-21(17-19-22)32-29(34)23-12-6-7-13-24(23)30(32)35/h3-11,14-19,23-24,27H,2,12-13H2,1H3,(H,31,33).

What are the key properties of 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?

2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 512.63 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 19059621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).