N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide

C21H18N4OS — CID 135621581

IUPACN-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)20-16(11-22-24-20)12-23-25-21(26)18-13-27-19-6-4-3-5-17(18)19/h3-13H,2H2,1H3,(H,22,24)(H,25,26)/b23-12+
InChIKeyPGLQPRKQIIOVDV-FSJBWODESA-N
MW374.47 g/mol
LogP4.62
Rot. Bonds5

About N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide

N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide (PubChem CID 135621581) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide
PubChem CID135621581
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)20-16(11-22-24-20)12-23-25-21(26)18-13-27-19-6-4-3-5-17(18)19/h3-13H,2H2,1H3,(H,22,24)(H,25,26)/b23-12+
InChIKeyPGLQPRKQIIOVDV-FSJBWODESA-N
XLogP4.62
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-1-carboxamide
CID 135621574
4-ethyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 135521407
3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892470
4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 135621591
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 136728466
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 136728460
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
N-[(E)-1H-indol-3-ylmethylideneamino]-1-benzothiophene-3-carboxamide
CID 135647349
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508
N-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135588704
2,5-dichloro-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 1014831
N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 135647408

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide (CID 135621581) is N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide is CCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2csc3ccccc23)cc1.
What is the InChIKey of N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide?
The InChIKey is PGLQPRKQIIOVDV-FSJBWODESA-N. The full InChI is InChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)20-16(11-22-24-20)12-23-25-21(26)18-13-27-19-6-4-3-5-17(18)19/h3-13H,2H2,1H3,(H,22,24)(H,25,26)/b23-12+.
What are the key properties of N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide?
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135621581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).