methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24N2O5S — CID 7917649

About methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7917649) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7917649
• Molecular Formula: C21H24N2O5S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.14
• IUPAC Name: methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C21H24N2O5S/c1-11-7-8-14-15(9-11)29-18(17(14)21(27)28-2)22-16(24)10-23-19(25)12-5-3-4-6-13(12)20(23)26/h3-4,11-13H,5-10H2,1-2H3,(H,22,24)/t11-,12-,13+/m1/s1
• InChIKey: WYKGVEMUUWWZEN-UPJWGTAASA-N
• XLogP: 2.55
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7917649) is methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)sc2c1CC[C@@H](C)C2.

What is the InChIKey of methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WYKGVEMUUWWZEN-UPJWGTAASA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-11-7-8-14-15(9-11)29-18(17(14)21(27)28-2)22-16(24)10-23-19(25)12-5-3-4-6-13(12)20(23)26/h3-4,11-13H,5-10H2,1-2H3,(H,22,24)/t11-,12-,13+/m1/s1.

What are the key properties of methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7917649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).