[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H23NO4S — CID 2572720

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2572720) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 2572720
• Molecular Formula: C21H23NO4S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.13
• IUPAC Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1
• InChI: InChI=1S/C21H23NO4S/c1-3-20(24)22-16-7-5-14(6-8-16)17(23)12-26-21(25)19-11-15-10-13(2)4-9-18(15)27-19/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,24)/t13-/m1/s1
• InChIKey: GIEABRABMMLPPK-CYBMUJFWSA-N
• XLogP: 4.26
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2572720) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1.

What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is GIEABRABMMLPPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-20(24)22-16-7-5-14(6-8-16)17(23)12-26-21(25)19-11-15-10-13(2)4-9-18(15)27-19/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,24)/t13-/m1/s1.

What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2572720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).