2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate

C32H38N2O6S — CID 18883950

About 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate

2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate (PubChem CID 18883950) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate.

Molecular Properties

• Compound Name: 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate
• PubChem CID: 18883950
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate
• SMILES: CCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCCOC(=O)COc2ccc(CC)cc2)CCC(C)C3)cc1
• InChI: InChI=1S/C32H38N2O6S/c1-4-22-7-11-24(12-8-22)39-19-28(35)34-32-30(26-15-6-21(3)18-27(26)41-32)31(37)33-16-17-38-29(36)20-40-25-13-9-23(5-2)10-14-25/h7-14,21H,4-6,15-20H2,1-3H3,(H,33,37)(H,34,35)
• InChIKey: YMVYJKFCHBOGFE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate (CID 18883950) is 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate.

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

The canonical SMILES for 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCCOC(=O)COc2ccc(CC)cc2)CCC(C)C3)cc1.

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

The InChIKey is YMVYJKFCHBOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-4-22-7-11-24(12-8-22)39-19-28(35)34-32-30(26-15-6-21(3)18-27(26)41-32)31(37)33-16-17-38-29(36)20-40-25-13-9-23(5-2)10-14-25/h7-14,21H,4-6,15-20H2,1-3H3,(H,33,37)(H,34,35).

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

2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate has a molecular weight of 578.73 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(4-ethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 18883950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).