[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H27NO6S — CID 55402182

About [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55402182) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 55402182
• Molecular Formula: C22H27NO6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.16
• IUPAC Name: [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1cc2c(s1)CCC(C)C2
• InChI: InChI=1S/C22H27NO6S/c1-13-5-6-19-14(7-13)9-20(30-19)22(25)29-12-21(24)23-11-15-8-17(27-3)18(28-4)10-16(15)26-2/h8-10,13H,5-7,11-12H2,1-4H3,(H,23,24)
• InChIKey: YXAIKJPPBGMIRO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55402182) is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)c1cc2c(s1)CCC(C)C2.

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

The InChIKey is YXAIKJPPBGMIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-13-5-6-19-14(7-13)9-20(30-19)22(25)29-12-21(24)23-11-15-8-17(27-3)18(28-4)10-16(15)26-2/h8-10,13H,5-7,11-12H2,1-4H3,(H,23,24).

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

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55402182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).