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

C22H25NO4S — CID 7363483

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

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363483) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7363483
• Molecular Formula: C22H25NO4S
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.15
• IUPAC Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](CC)C3)cc1
• InChI: InChI=1S/C22H25NO4S/c1-3-14-5-10-19-16(11-14)12-20(28-19)22(26)27-13-18(24)15-6-8-17(9-7-15)23-21(25)4-2/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,23,25)/t14-/m1/s1
• InChIKey: JOGHZWWGSFKBHL-CQSZACIVSA-N
• XLogP: 4.65
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	4.65
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-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363483) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

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

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

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

The InChIKey is JOGHZWWGSFKBHL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-14-5-10-19-16(11-14)12-20(28-19)22(26)27-13-18(24)15-6-8-17(9-7-15)23-21(25)4-2/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,23,25)/t14-/m1/s1.

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

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.65, 7 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-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).