(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

C22H32N4OS — CID 165143070

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
SMILESC=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2
InChIInChI=1S/C22H32N4OS/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/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25)/b14-8+,19-11-
InChIKeyPDODMFILFNMLFW-ABICDHNNSA-N
MW400.59 g/mol
LogP4.08
Rot. Bonds4

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

(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 (PubChem CID 165143070) has the molecular formula C22H32N4OS and a molecular weight of 400.59 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.

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
PubChem CID165143070
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
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
SMILESC=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2
InChIInChI=1S/C22H32N4OS/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/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25)/b14-8+,19-11-
InChIKeyPDODMFILFNMLFW-ABICDHNNSA-N
XLogP4.08
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.08
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'}

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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?
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 (CID 165143070) 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.
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?
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 is C=C(NC(/C=C(\N)C(C)(C)C)=N\C)c1csc2c1CCN(C(=O)/C(C)=C/C)C2.
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?
The InChIKey is PDODMFILFNMLFW-ABICDHNNSA-N. The full InChI is InChI=1S/C22H32N4OS/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/h8,11,13H,3,9-10,12,23H2,1-2,4-7H3,(H,24,25)/b14-8+,19-11-.
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?
(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 has a molecular weight of 400.59 g/mol, XLogP of 4.08, 4 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 is sourced from PubChem (CID 165143070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).