[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H25NO4S — CID 7792393

About [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7792393) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7792393
• Molecular Formula: C22H25NO4S
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.15
• IUPAC Name: [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2
• InChI: InChI=1S/C22H25NO4S/c1-14-8-9-19-17(10-14)12-20(28-19)22(26)27-13-21(25)23-18(15(2)24)11-16-6-4-3-5-7-16/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,23,25)/t14-,18+/m0/s1
• InChIKey: NYYXQZDLQHNHFO-KBXCAEBGSA-N
• XLogP: 3.35
• 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	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7792393) is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2.

What is the InChIKey of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is NYYXQZDLQHNHFO-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14-8-9-19-17(10-14)12-20(28-19)22(26)27-13-21(25)23-18(15(2)24)11-16-6-4-3-5-7-16/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,23,25)/t14-,18+/m0/s1.

What are the key properties of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7792393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).