(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane

C₃₇H₅₆F₃N₃O₂S — CID 165143691

About (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane

(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane (PubChem CID 165143691) has the molecular formula C₃₇H₅₆F₃N₃O₂S and a molecular weight of 663.94 g/mol. Its IUPAC name is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane.

Molecular Properties

• Compound Name: (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane
• PubChem CID: 165143691
• Molecular Formula: C₃₇H₅₆F₃N₃O₂S
• Molecular Weight: 663.94 g/mol
• Exact Mass: 663.40
• IUPAC Name: (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane
• SMILES: C/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(=C\CC)/C=C(\OC)C(C)(C)C(F)(F)F)csc2C1.C/C=C\C=C/C(C)=C(C)C.CCC
• InChI: InChI=1S/C24H32F3N3O2S.C10H16.C3H8/c1-7-9-16(12-20(32-6)23(4,5)24(25,26)27)29-21(28)18-14-33-19-13-30(11-10-17(18)19)22(31)15(3)8-2;1-5-6-7-8-10(4)9(2)3;1-3-2/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,28,29);5-8H,1-4H3;3H2,1-2H3/b15-8+,16-9-,20-12-;6-5-,8-7-
• InChIKey: ZCKWBBVQTLRLBT-YGDGSRDPSA-N
• XLogP: 10.61
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.94
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane?

The IUPAC name of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane (CID 165143691) is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane.

What is the SMILES notation for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane?

The canonical SMILES for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane is C/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(=C\CC)/C=C(\OC)C(C)(C)C(F)(F)F)csc2C1.C/C=C\C=C/C(C)=C(C)C.CCC.

What is the InChIKey of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane?

The InChIKey is ZCKWBBVQTLRLBT-YGDGSRDPSA-N. The full InChI is InChI=1S/C24H32F3N3O2S.C10H16.C3H8/c1-7-9-16(12-20(32-6)23(4,5)24(25,26)27)29-21(28)18-14-33-19-13-30(11-10-17(18)19)22(31)15(3)8-2;1-5-6-7-8-10(4)9(2)3;1-3-2/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,28,29);5-8H,1-4H3;3H2,1-2H3/b15-8+,16-9-,20-12-;6-5-,8-7-;.

What are the key properties of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane?

(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane has a molecular weight of 663.94 g/mol, XLogP of 10.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;6-[(E)-2-methylbut-2-enoyl]-N'-[(3Z,5Z)-8,8,8-trifluoro-6-methoxy-7,7-dimethylocta-3,5-dien-4-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide;propane is sourced from PubChem (CID 165143691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165143691 — identifiers, structure, computed properties (public domain)

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