N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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

C36H56N4O3S — CID 165143102

IUPACN-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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)NC(/C=C(\N)C(C)(C)C)=N\CCO)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C22H32N4O3S.C14H24/c1-6-14(2)21(29)26-9-7-15-16(13-30-17(15)12-26)20(28)25-19(24-8-10-27)11-18(23)22(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,11,13,27H,7-10,12,23H2,1-5H3,(H,24,25,28);8-12H,6-7H2,1-5H3/b14-6+,18-11-;10-8-,11-9-,14-13?
InChIKeyQEZLCBXJLXUBQK-KFQCPZLYSA-N
MW624.94 g/mol
LogP7.50
Rot. Bonds10

About N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 165143102) has the molecular formula C36H56N4O3S and a molecular weight of 624.94 g/mol. Its IUPAC name is N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 CID165143102
Molecular FormulaC36H56N4O3S
Molecular Weight624.94 g/mol
Exact Mass624.41
IUPAC NameN-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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)NC(/C=C(\N)C(C)(C)C)=N\CCO)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC
InChIInChI=1S/C22H32N4O3S.C14H24/c1-6-14(2)21(29)26-9-7-15-16(13-30-17(15)12-26)20(28)25-19(24-8-10-27)11-18(23)22(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,11,13,27H,7-10,12,23H2,1-5H3,(H,24,25,28);8-12H,6-7H2,1-5H3/b14-6+,18-11-;10-8-,11-9-,14-13?
InChIKeyQEZLCBXJLXUBQK-KFQCPZLYSA-N
XLogP7.50
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.94
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 165143102) is N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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)NC(/C=C(\N)C(C)(C)C)=N\CCO)csc2C1.CCC(C)=C(C)/C=C\C=C/C(C)CC.
What is the InChIKey of N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 QEZLCBXJLXUBQK-KFQCPZLYSA-N. The full InChI is InChI=1S/C22H32N4O3S.C14H24/c1-6-14(2)21(29)26-9-7-15-16(13-30-17(15)12-26)20(28)25-19(24-8-10-27)11-18(23)22(3,4)5;1-6-12(3)10-8-9-11-14(5)13(4)7-2/h6,11,13,27H,7-10,12,23H2,1-5H3,(H,24,25,28);8-12H,6-7H2,1-5H3/b14-6+,18-11-;10-8-,11-9-,14-13?.
What are the key properties of N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 624.94 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-(2-hydroxyethyl)carbonimidoyl]-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 165143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).