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

C21H25NO6S — CID 2102818

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

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2102818) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2102818
• Molecular Formula: C21H25NO6S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.14
• IUPAC Name: [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COc1cc(NC(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc(OC)c1OC
• InChI: InChI=1S/C21H25NO6S/c1-12-5-6-14-15(11-29-18(14)7-12)21(24)28-10-19(23)22-13-8-16(25-2)20(27-4)17(9-13)26-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,23)/t12-/m0/s1
• InChIKey: GDTPWNPMMSYEDG-LBPRGKRZSA-N
• XLogP: 3.69
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2102818) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1cc(NC(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc(OC)c1OC.

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

The InChIKey is GDTPWNPMMSYEDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-12-5-6-14-15(11-29-18(14)7-12)21(24)28-10-19(23)22-13-8-16(25-2)20(27-4)17(9-13)26-3/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,23)/t12-/m0/s1.

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

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2102818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).