2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H26N2O4S — CID 22292588

About 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 22292588) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 22292588
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: COc1ccc(SCCC23CCC(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)cc1
• InChI: InChI=1S/C29H26N2O4S/c1-28-13-14-29(35-28,15-16-36-20-10-8-19(34-2)9-11-20)25-24(28)26(32)31(27(25)33)23-12-7-18-5-3-4-6-21(18)22(23)17-30/h3-12,24-25H,13-16H2,1-2H3
• InChIKey: QTJOIHOVASDYMN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 22292588) is 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is COc1ccc(SCCC23CCC(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)cc1.

What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is QTJOIHOVASDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-28-13-14-29(35-28,15-16-36-20-10-8-19(34-2)9-11-20)25-24(28)26(32)31(27(25)33)23-12-7-18-5-3-4-6-21(18)22(23)17-30/h3-12,24-25H,13-16H2,1-2H3.

What are the key properties of 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 498.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-methoxyphenyl)sulfanylethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 22292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).