N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide

C21H31N5OS — CID 165143050

IUPACN'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CC(C)C)=N/C)csc2C1
InChIInChI=1S/C21H31N5OS/c1-6-14(4)21(27)26-8-7-16-17(12-28-18(16)11-26)20(23)25-19(24-5)10-15(22)9-13(2)3/h6,10,12-13H,7-9,11,22H2,1-5H3,(H2,23,24,25)/b14-6+,15-10-
InChIKeyURIKJJLVRZZZHM-YXXZZABRSA-N
MW401.58 g/mol
LogP3.22
Rot. Bonds5

About N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide

N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide (PubChem CID 165143050) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide
PubChem CID165143050
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide
SMILESC/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CC(C)C)=N/C)csc2C1
InChIInChI=1S/C21H31N5OS/c1-6-14(4)21(27)26-8-7-16-17(12-28-18(16)11-26)20(23)25-19(24-5)10-15(22)9-13(2)3/h6,10,12-13H,7-9,11,22H2,1-5H3,(H2,23,24,25)/b14-6+,15-10-
InChIKeyURIKJJLVRZZZHM-YXXZZABRSA-N
XLogP3.22
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.22
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 N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide?
The IUPAC name of N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide (CID 165143050) is N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide.
What is the SMILES notation for N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide?
The canonical SMILES for N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide is C/C=C(\C)C(=O)N1CCc2c(/C(N)=N/C(/C=C(\N)CC(C)C)=N/C)csc2C1.
What is the InChIKey of N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide?
The InChIKey is URIKJJLVRZZZHM-YXXZZABRSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-6-14(4)21(27)26-8-7-16-17(12-28-18(16)11-26)20(23)25-19(24-5)10-15(22)9-13(2)3/h6,10,12-13H,7-9,11,22H2,1-5H3,(H2,23,24,25)/b14-6+,15-10-.
What are the key properties of N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide?
N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide has a molecular weight of 401.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[(Z)-2-amino-4-methylpent-1-enyl]-N-methylcarbonimidoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboximidamide is sourced from PubChem (CID 165143050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).