N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

C34H51N3O2S — CID 165143124

IUPACN-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C20H27N3O2S.C14H24/c1-6-13(2)19(25)23-10-8-14-15(12-26-16(14)11-23)18(24)22-17(21)7-9-20(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6-7,9,12H,8,10-11H2,1-5H3,(H2,21,22,24);8-12H,6-7H2,1-5H3/b9-7+,13-6+;10-8-,11-9-,14-13?
InChIKeyOVJNXPOTKZTWFM-IXKJKKCJSA-N
MW565.87 g/mol
LogP8.59
Rot. Bonds8

About N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene

N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (PubChem CID 165143124) has the molecular formula C34H51N3O2S and a molecular weight of 565.87 g/mol. Its IUPAC name is N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.

Molecular Properties

Compound NameN-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
PubChem CID165143124
Molecular FormulaC34H51N3O2S
Molecular Weight565.87 g/mol
Exact Mass565.37
IUPAC NameN-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene
SMILESC/C=C(\C)C(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C20H27N3O2S.C14H24/c1-6-13(2)19(25)23-10-8-14-15(12-26-16(14)11-23)18(24)22-17(21)7-9-20(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6-7,9,12H,8,10-11H2,1-5H3,(H2,21,22,24);8-12H,6-7H2,1-5H3/b9-7+,13-6+;10-8-,11-9-,14-13?
InChIKeyOVJNXPOTKZTWFM-IXKJKKCJSA-N
XLogP8.59
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 58.59
H-Bond Donors ≤ 51
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': '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 N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The IUPAC name of N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene (CID 165143124) is N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene.
What is the SMILES notation for N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The canonical SMILES for N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is C/C=C(\C)C(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC.
What is the InChIKey of N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
The InChIKey is OVJNXPOTKZTWFM-IXKJKKCJSA-N. The full InChI is InChI=1S/C20H27N3O2S.C14H24/c1-6-13(2)19(25)23-10-8-14-15(12-26-16(14)11-23)18(24)22-17(21)7-9-20(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6-7,9,12H,8,10-11H2,1-5H3,(H2,21,22,24);8-12H,6-7H2,1-5H3/b9-7+,13-6+;10-8-,11-9-,14-13?.
What are the key properties of N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene?
N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene has a molecular weight of 565.87 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;(5Z,7Z)-3,4,9-trimethylundeca-3,5,7-triene is sourced from PubChem (CID 165143124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).