5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C40H52N5O6S2+ — CID 168756686

About 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 168756686) has the molecular formula C40H52N5O6S2+ and a molecular weight of 763.02 g/mol. Its IUPAC name is 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 168756686
• Molecular Formula: C40H52N5O6S2+
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.34
• IUPAC Name: 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: C[n+]1ccc(/C=C2\Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@]3(C)CC(=O)N[C@@H]23)c2ccccc21
• InChI: InChI=1S/C40H51N5O6S2/c1-40-26-36(47)43-39(40)34(52-28-40)13-7-8-14-35(46)41-16-19-49-21-23-51-24-22-50-20-17-42-37(48)27-45-32-11-5-6-12-33(32)53-38(45)25-29-15-18-44(2)31-10-4-3-9-30(29)31/h3-6,9-12,15,18,25,34,39H,7-8,13-14,16-17,19-24,26-28H2,1-2H3,(H2-,41,42,43,46,47,48)/p+1/t34-,39+,40-/m1/s1
• InChIKey: RBVIARGHHLZXDR-ZSVDBMLLSA-O
• XLogP: 4.43
• TPSA: 122.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 168756686) is 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C[n+]1ccc(/C=C2\Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@]3(C)CC(=O)N[C@@H]23)c2ccccc21.

What is the InChIKey of 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is RBVIARGHHLZXDR-ZSVDBMLLSA-O. The full InChI is InChI=1S/C40H51N5O6S2/c1-40-26-36(47)43-39(40)34(52-28-40)13-7-8-14-35(46)41-16-19-49-21-23-51-24-22-50-20-17-42-37(48)27-45-32-11-5-6-12-33(32)53-38(45)25-29-15-18-44(2)31-10-4-3-9-30(29)31/h3-6,9-12,15,18,25,34,39H,7-8,13-14,16-17,19-24,26-28H2,1-2H3,(H2-,41,42,43,46,47,48)/p+1/t34-,39+,40-/m1/s1.

What are the key properties of 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 763.02 g/mol, XLogP of 4.43, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 168756686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).