ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H33NO4S — CID 3399169

About ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3399169) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3399169
• Molecular Formula: C25H33NO4S
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.21
• IUPAC Name: ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COc2ccc(CC)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H33NO4S/c1-6-16-8-11-18(12-9-16)30-15-21(27)26-23-22(24(28)29-7-2)19-13-10-17(25(3,4)5)14-20(19)31-23/h8-9,11-12,17H,6-7,10,13-15H2,1-5H3,(H,26,27)
• InChIKey: AOCQOUFOJANIPU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3399169) is ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(CC)cc2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AOCQOUFOJANIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-6-16-8-11-18(12-9-16)30-15-21(27)26-23-22(24(28)29-7-2)19-13-10-17(25(3,4)5)14-20(19)31-23/h8-9,11-12,17H,6-7,10,13-15H2,1-5H3,(H,26,27).

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

ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3399169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).