ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H43NO3S — CID 4224753

About ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4224753) has the molecular formula C26H43NO3S and a molecular weight of 449.70 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4224753
• Molecular Formula: C26H43NO3S
• Molecular Weight: 449.70 g/mol
• Exact Mass: 449.30
• IUPAC Name: ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C26H43NO3S/c1-6-8-9-10-11-12-13-14-15-22(28)27-24-23(25(29)30-7-2)20-17-16-19(26(3,4)5)18-21(20)31-24/h19H,6-18H2,1-5H3,(H,27,28)
• InChIKey: JFRROLBRGZDQGB-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.70
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4224753) is ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JFRROLBRGZDQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3S/c1-6-8-9-10-11-12-13-14-15-22(28)27-24-23(25(29)30-7-2)20-17-16-19(26(3,4)5)18-21(20)31-24/h19H,6-18H2,1-5H3,(H,27,28).

What are the key properties of ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 449.70 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4224753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).