(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane

C27H43N3OS — CID 165143074

IUPAC(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane
SMILESC/C=C\C=C/C(C)=C(C)C.CCC.[H]/N=C(C(\C)=C\C)/N1CCc2c(C(=O)NC)csc2C1
InChIInChI=1S/C14H19N3OS.C10H16.C3H8/c1-4-9(2)13(15)17-6-5-10-11(14(18)16-3)8-19-12(10)7-17;1-5-6-7-8-10(4)9(2)3;1-3-2/h4,8,15H,5-7H2,1-3H3,(H,16,18);5-8H,1-4H3;3H2,1-2H3/b9-4+,15-13+;6-5-,8-7-;
InChIKeyAXMOGNCELVSVOX-FXDAMYFOSA-N
MW457.73 g/mol
LogP7.30
Rot. Bonds4

About (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane

(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane (PubChem CID 165143074) has the molecular formula C27H43N3OS and a molecular weight of 457.73 g/mol. Its IUPAC name is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane.

Molecular Properties

Compound Name(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane
PubChem CID165143074
Molecular FormulaC27H43N3OS
Molecular Weight457.73 g/mol
Exact Mass457.31
IUPAC Name(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane
SMILESC/C=C\C=C/C(C)=C(C)C.CCC.[H]/N=C(C(\C)=C\C)/N1CCc2c(C(=O)NC)csc2C1
InChIInChI=1S/C14H19N3OS.C10H16.C3H8/c1-4-9(2)13(15)17-6-5-10-11(14(18)16-3)8-19-12(10)7-17;1-5-6-7-8-10(4)9(2)3;1-3-2/h4,8,15H,5-7H2,1-3H3,(H,16,18);5-8H,1-4H3;3H2,1-2H3/b9-4+,15-13+;6-5-,8-7-;
InChIKeyAXMOGNCELVSVOX-FXDAMYFOSA-N
XLogP7.30
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.73
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;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;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane?
The IUPAC name of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane (CID 165143074) is (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane.
What is the SMILES notation for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane?
The canonical SMILES for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane is C/C=C\C=C/C(C)=C(C)C.CCC.[H]/N=C(C(\C)=C\C)/N1CCc2c(C(=O)NC)csc2C1.
What is the InChIKey of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane?
The InChIKey is AXMOGNCELVSVOX-FXDAMYFOSA-N. The full InChI is InChI=1S/C14H19N3OS.C10H16.C3H8/c1-4-9(2)13(15)17-6-5-10-11(14(18)16-3)8-19-12(10)7-17;1-5-6-7-8-10(4)9(2)3;1-3-2/h4,8,15H,5-7H2,1-3H3,(H,16,18);5-8H,1-4H3;3H2,1-2H3/b9-4+,15-13+;6-5-,8-7-;.
What are the key properties of (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane?
(4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane has a molecular weight of 457.73 g/mol, XLogP of 7.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-2,3-dimethylocta-2,4,6-triene;N-methyl-6-[(E)-2-methylbut-2-enimidoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;propane is sourced from PubChem (CID 165143074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).