(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane

C37H54F2N2OS — CID 165143254

IUPAC(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane
SMILESC/C=C\C=C/C(C)=C(C)CC.C=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F.CCC
InChIInChI=1S/C23H28F2N2OS.C11H18.C3H8/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25;1-5-7-8-9-11(4)10(3)6-2;1-3-2/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3;5,7-9H,6H2,1-4H3;3H2,1-2H3/b15-7+,17-12+,18-9+;7-5-,9-8-,11-10?;
InChIKeyGGGJLZMWYCVTPH-XYPJRJCZSA-N
MW612.92 g/mol
LogP11.11
Rot. Bonds10

About (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane

(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane (PubChem CID 165143254) has the molecular formula C37H54F2N2OS and a molecular weight of 612.92 g/mol. Its IUPAC name is (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane.

Molecular Properties

Compound Name(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane
PubChem CID165143254
Molecular FormulaC37H54F2N2OS
Molecular Weight612.92 g/mol
Exact Mass612.39
IUPAC Name(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane
SMILESC/C=C\C=C/C(C)=C(C)CC.C=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F.CCC
InChIInChI=1S/C23H28F2N2OS.C11H18.C3H8/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25;1-5-7-8-9-11(4)10(3)6-2;1-3-2/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3;5,7-9H,6H2,1-4H3;3H2,1-2H3/b15-7+,17-12+,18-9+;7-5-,9-8-,11-10?;
InChIKeyGGGJLZMWYCVTPH-XYPJRJCZSA-N
XLogP11.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane?
The IUPAC name of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane (CID 165143254) is (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane.
What is the SMILES notation for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane?
The canonical SMILES for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane is C/C=C\C=C/C(C)=C(C)CC.C=C/C(=C\C(=C/C)NC(=C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2)C(C)(F)F.CCC.
What is the InChIKey of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane?
The InChIKey is GGGJLZMWYCVTPH-XYPJRJCZSA-N. The full InChI is InChI=1S/C23H28F2N2OS.C11H18.C3H8/c1-7-15(4)22(28)27-11-10-19-20(14-29-21(19)13-27)16(5)26-18(9-3)12-17(8-2)23(6,24)25;1-5-7-8-9-11(4)10(3)6-2;1-3-2/h7-9,12,14,26H,2,5,10-11,13H2,1,3-4,6H3;5,7-9H,6H2,1-4H3;3H2,1-2H3/b15-7+,17-12+,18-9+;7-5-,9-8-,11-10?;.
What are the key properties of (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane?
(E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane has a molecular weight of 612.92 g/mol, XLogP of 11.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[1-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-methylbut-2-en-1-one;(2Z,4Z)-6,7-dimethylnona-2,4,6-triene;propane is sourced from PubChem (CID 165143254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).