ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate

C26H30N2O5S — CID 92879818

About ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate (PubChem CID 92879818) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
• PubChem CID: 92879818
• Molecular Formula: C26H30N2O5S
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.19
• IUPAC Name: ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(C)=O)sc2c(O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)c(C)ccc12
• InChI: InChI=1S/C26H30N2O5S/c1-8-32-26(31)20-19-10-9-14(3)22(23(19)34-25(20)27-18(7)29)33-17(6)24(30)28-21-15(4)11-13(2)12-16(21)5/h9-12,17H,8H2,1-7H3,(H,27,29)(H,28,30)/t17-/m0/s1
• InChIKey: QSDWJCLOJMQUDE-KRWDZBQOSA-N
• XLogP: 5.68
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate (CID 92879818) is ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)c(C)ccc12.

What is the InChIKey of ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The InChIKey is QSDWJCLOJMQUDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-8-32-26(31)20-19-10-9-14(3)22(23(19)34-25(20)27-18(7)29)33-17(6)24(30)28-21-15(4)11-13(2)12-16(21)5/h9-12,17H,8H2,1-7H3,(H,27,29)(H,28,30)/t17-/m0/s1.

What are the key properties of ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate?

ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).