[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

C26H28N2O7S — CID 4092685

About [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4092685) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4092685
• Molecular Formula: C26H28N2O7S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.16
• IUPAC Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)cc2C1=O
• InChI: InChI=1S/C26H28N2O7S/c1-5-14(3)28-23(30)16-9-7-15(11-18(16)24(28)31)25(32)35-12-20(29)27-22-21(26(33)34-4)17-8-6-13(2)10-19(17)36-22/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H,27,29)
• InChIKey: KMITYCNRPASBBX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 4092685) is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(=O)OC)CCC(C)C4)cc2C1=O.

What is the InChIKey of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is KMITYCNRPASBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-5-14(3)28-23(30)16-9-7-15(11-18(16)24(28)31)25(32)35-12-20(29)27-22-21(26(33)34-4)17-8-6-13(2)10-19(17)36-22/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H,27,29).

What are the key properties of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 512.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4092685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).