(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane

C35H55FN4OS — CID 165143270

IUPAC(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane
SMILESC/C=C(F)\C=C/C(C)=C(C)C.C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.CCC
InChIInChI=1S/C22H32N4OS.C10H15F.C3H8/c1-8-14(2)21(27)26-10-9-16-17(13-28-18(16)12-26)15(3)25-20(24-7)11-19(23)22(4,5)6;1-5-10(11)7-6-9(4)8(2)3;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);5-7H,1-4H3;3H2,1-2H3/b14-8+,19-11-;7-6-,10-5+;
InChIKeySNYKXEMXDAVISC-PEUIJFATSA-N
MW598.92 g/mol
LogP9.26
Rot. Bonds6

About (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane

(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane (PubChem CID 165143270) has the molecular formula C35H55FN4OS and a molecular weight of 598.92 g/mol. Its IUPAC name is (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane.

Molecular Properties

Compound Name(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane
PubChem CID165143270
Molecular FormulaC35H55FN4OS
Molecular Weight598.92 g/mol
Exact Mass598.41
IUPAC Name(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane
SMILESC/C=C(F)\C=C/C(C)=C(C)C.C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.CCC
InChIInChI=1S/C22H32N4OS.C10H15F.C3H8/c1-8-14(2)21(27)26-10-9-16-17(13-28-18(16)12-26)15(3)25-20(24-7)11-19(23)22(4,5)6;1-5-10(11)7-6-9(4)8(2)3;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);5-7H,1-4H3;3H2,1-2H3/b14-8+,19-11-;7-6-,10-5+;
InChIKeySNYKXEMXDAVISC-PEUIJFATSA-N
XLogP9.26
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane?
The IUPAC name of (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane (CID 165143270) is (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane.
What is the SMILES notation for (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane?
The canonical SMILES for (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane is C/C=C(F)\C=C/C(C)=C(C)C.C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.CCC.
What is the InChIKey of (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane?
The InChIKey is SNYKXEMXDAVISC-PEUIJFATSA-N. The full InChI is InChI=1S/C22H32N4OS.C10H15F.C3H8/c1-8-14(2)21(27)26-10-9-16-17(13-28-18(16)12-26)15(3)25-20(24-7)11-19(23)22(4,5)6;1-5-10(11)7-6-9(4)8(2)3;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);5-7H,1-4H3;3H2,1-2H3/b14-8+,19-11-;7-6-,10-5+;.
What are the key properties of (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane?
(Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane has a molecular weight of 598.92 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N',4,4-trimethyl-N-[1-[6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethenyl]pent-2-enimidamide;(4Z,6E)-6-fluoro-2,3-dimethylocta-2,4,6-triene;propane is sourced from PubChem (CID 165143270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).