(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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene

C37H60N4OS — CID 165143727

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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene
SMILESC/C=C(C)\C=C/C(C)=C(C)CC.C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.CCC
InChIInChI=1S/C22H32N4OS.C12H20.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;1-6-10(3)8-9-12(5)11(4)7-2;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);6,8-9H,7H2,1-5H3;3H2,1-2H3/b14-8+,19-11-;9-8-,10-6-,12-11?;
InChIKeyXZIVLKFOGVKQKD-BNARGNGYSA-N
MW608.98 g/mol
LogP9.75
Rot. Bonds7

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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene

(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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene (PubChem CID 165143727) has the molecular formula C37H60N4OS and a molecular weight of 608.98 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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene.

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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene
PubChem CID165143727
Molecular FormulaC37H60N4OS
Molecular Weight608.98 g/mol
Exact Mass608.45
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene
SMILESC/C=C(C)\C=C/C(C)=C(C)CC.C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.CCC
InChIInChI=1S/C22H32N4OS.C12H20.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;1-6-10(3)8-9-12(5)11(4)7-2;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);6,8-9H,7H2,1-5H3;3H2,1-2H3/b14-8+,19-11-;9-8-,10-6-,12-11?;
InChIKeyXZIVLKFOGVKQKD-BNARGNGYSA-N
XLogP9.75
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.98
LogP ≤ 59.75
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene 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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene?
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene (CID 165143727) 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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene.
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene?
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene is C/C=C(C)\C=C/C(C)=C(C)CC.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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene?
The InChIKey is XZIVLKFOGVKQKD-BNARGNGYSA-N. The full InChI is InChI=1S/C22H32N4OS.C12H20.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;1-6-10(3)8-9-12(5)11(4)7-2;1-3-2/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25);6,8-9H,7H2,1-5H3;3H2,1-2H3/b14-8+,19-11-;9-8-,10-6-,12-11?;.
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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene?
(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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene has a molecular weight of 608.98 g/mol, XLogP of 9.75, 7 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;propane;(2Z,4Z)-3,6,7-trimethylnona-2,4,6-triene is sourced from PubChem (CID 165143727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).