2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H43N3O5S — CID 3344023

About 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3344023) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3344023
• Molecular Formula: C32H43N3O5S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.29
• IUPAC Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
• InChI: InChI=1S/C32H43N3O5S/c1-40-22-14-20-33-29(37)28-25-17-11-12-18-26(25)41-30(28)34-27(36)19-8-6-4-2-3-5-7-13-21-35-31(38)23-15-9-10-16-24(23)32(35)39/h9-10,15-16H,2-8,11-14,17-22H2,1H3,(H,33,37)(H,34,36)
• InChIKey: AYYNQMZWHNYOSP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3344023) is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.

What is the InChIKey of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AYYNQMZWHNYOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-40-22-14-20-33-29(37)28-25-17-11-12-18-26(25)41-30(28)34-27(36)19-8-6-4-2-3-5-7-13-21-35-31(38)23-15-9-10-16-24(23)32(35)39/h9-10,15-16H,2-8,11-14,17-22H2,1H3,(H,33,37)(H,34,36).

What are the key properties of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 6.14, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3344023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).