[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H22N2O4S — CID 2500514

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2500514) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 2500514
• Molecular Formula: C16H22N2O4S
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.13
• IUPAC Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC(C)NC(=O)NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2
• InChI: InChI=1S/C16H22N2O4S/c1-9(2)17-16(21)18-14(19)8-22-15(20)13-7-11-6-10(3)4-5-12(11)23-13/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18,19,21)/t10-/m0/s1
• InChIKey: LWABLMWRWVZPPY-JTQLQIEISA-N
• XLogP: 2.26
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2500514) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

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

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

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

The InChIKey is LWABLMWRWVZPPY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)17-16(21)18-14(19)8-22-15(20)13-7-11-6-10(3)4-5-12(11)23-13/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18,19,21)/t10-/m0/s1.

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

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2500514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).