2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C29H37N3O3S — CID 67139202

About 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67139202) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 67139202
• Molecular Formula: C29H37N3O3S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.26
• IUPAC Name: 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2
• InChI: InChI=1S/C29H37N3O3S/c1-8-35-24-12-19-14-32(27(30)20(19)9-18(24)13-25(34)31-7)15-23(33)17-10-21(28(2,3)4)26-22(11-17)29(5,6)16-36-26/h9-12,30H,8,13-16H2,1-7H3,(H,31,34)/b30-27+
• InChIKey: JAXCYAQCFPQVKU-KDJFERLWSA-N
• XLogP: 5.08
• TPSA: 82.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67139202) is 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2.

What is the InChIKey of 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The InChIKey is JAXCYAQCFPQVKU-KDJFERLWSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-8-35-24-12-19-14-32(27(30)20(19)9-18(24)13-25(34)31-7)15-23(33)17-10-21(28(2,3)4)26-22(11-17)29(5,6)16-36-26/h9-12,30H,8,13-16H2,1-7H3,(H,31,34)/b30-27+.

What are the key properties of 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 507.70 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67139202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).