(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

IUPAC(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
SMILESC/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
InChIInChI=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-;
InChIKeyZCKWBBVQTLRLBT-YGDGSRDPSA-N
MW663.94 g/mol
LogP10.61
Rot. Bonds9

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 CID165143691
Molecular FormulaC37H56F3N3O2S
Molecular Weight663.94 g/mol
Exact Mass663.40
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
SMILESC/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
InChIInChI=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-;
InChIKeyZCKWBBVQTLRLBT-YGDGSRDPSA-N
XLogP10.61
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (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 with MolForge

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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).