S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate

C27H34N3O3S+ — CID 89171906

About S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate

S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate (PubChem CID 89171906) has the molecular formula C27H34N3O3S+ and a molecular weight of 480.65 g/mol. Its IUPAC name is S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate
• PubChem CID: 89171906
• Molecular Formula: C27H34N3O3S+
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.23
• IUPAC Name: S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate
• SMILES: CC(=O)SCCNC(=O)C[n+]1ccc2c(c1)CCC/C2=C\c1ccc(N2CC(C)C(O)C2)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-19-15-30(17-26(19)32)24-8-6-21(7-9-24)14-22-4-3-5-23-16-29(12-10-25(22)23)18-27(33)28-11-13-34-20(2)31/h6-10,12,14,16,19,26,32H,3-5,11,13,15,17-18H2,1-2H3/p+1
• InChIKey: KXXMYTYIXIJLMJ-UHFFFAOYSA-O
• XLogP: 3.06
• TPSA: 73.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate?

The IUPAC name of S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate (CID 89171906) is S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate?

The canonical SMILES for S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)C[n+]1ccc2c(c1)CCC/C2=C\c1ccc(N2CC(C)C(O)C2)cc1.

What is the InChIKey of S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate?

The InChIKey is KXXMYTYIXIJLMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N3O3S/c1-19-15-30(17-26(19)32)24-8-6-21(7-9-24)14-22-4-3-5-23-16-29(12-10-25(22)23)18-27(33)28-11-13-34-20(2)31/h6-10,12,14,16,19,26,32H,3-5,11,13,15,17-18H2,1-2H3/p+1.

What are the key properties of S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate?

S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate has a molecular weight of 480.65 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[2-[(5E)-5-[[4-(3-hydroxy-4-methylpyrrolidin-1-yl)phenyl]methylidene]-7,8-dihydro-6H-isoquinolin-2-ium-2-yl]acetyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 89171906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).