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

C33H43N3O5S — CID 3345686

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

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3345686) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3345686
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2
• InChI: InChI=1S/C33H43N3O5S/c37-28(35-31-29(26-17-10-11-18-27(26)42-31)30(38)34-22-23-14-13-21-41-23)19-7-5-3-1-2-4-6-12-20-36-32(39)24-15-8-9-16-25(24)33(36)40/h8-9,15-16,23H,1-7,10-14,17-22H2,(H,34,38)(H,35,37)
• InChIKey: FBQUVBPJOUFXAQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.28
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-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3345686) is 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2.

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

The InChIKey is FBQUVBPJOUFXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c37-28(35-31-29(26-17-10-11-18-27(26)42-31)30(38)34-22-23-14-13-21-41-23)19-7-5-3-1-2-4-6-12-20-36-32(39)24-15-8-9-16-25(24)33(36)40/h8-9,15-16,23H,1-7,10-14,17-22H2,(H,34,38)(H,35,37).

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

2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 593.79 g/mol, XLogP of 6.28, 15 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-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3345686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).