methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H38N2O5S — CID 51457052

About methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 51457052) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 51457052
• Molecular Formula: C29H38N2O5S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.25
• IUPAC Name: methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32)/t21-,26+,29-/m0/s1
• InChIKey: HBAJJGLXFFHEFI-BFJTUWMXSA-N
• XLogP: 5.12
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 51457052) is methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2.

What is the InChIKey of methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HBAJJGLXFFHEFI-BFJTUWMXSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32)/t21-,26+,29-/m0/s1.

What are the key properties of methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 526.70 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 51457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).