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

C24H32F3N3O2S — CID 165143692

IUPAC6-[(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
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(=C\CC)/C=C(\OC)C(C)(C)C(F)(F)F)csc2C1
InChIInChI=1S/C24H32F3N3O2S/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/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,28,29)/b15-8+,16-9-,20-12-
InChIKeyUIYDSXIATZUREH-LDNKYBOASA-N
MW483.60 g/mol
LogP5.72
Rot. Bonds7

About 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

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 (PubChem CID 165143692) has the molecular formula C24H32F3N3O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID165143692
Molecular FormulaC24H32F3N3O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC Name6-[(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
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(=C\CC)/C=C(\OC)C(C)(C)C(F)(F)F)csc2C1
InChIInChI=1S/C24H32F3N3O2S/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/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,28,29)/b15-8+,16-9-,20-12-
InChIKeyUIYDSXIATZUREH-LDNKYBOASA-N
XLogP5.72
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 165143692) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is UIYDSXIATZUREH-LDNKYBOASA-N. The full InChI is InChI=1S/C24H32F3N3O2S/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/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,28,29)/b15-8+,16-9-,20-12-.
What are the key properties of 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?
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 has a molecular weight of 483.60 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165143692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).