N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide

C15H14N4OS — CID 5412237

IUPACN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCc1c(/C=N\NC(=O)c2csc3ccccc23)cnn1C
InChIInChI=1S/C15H14N4OS/c1-10-11(8-17-19(10)2)7-16-18-15(20)13-9-21-14-6-4-3-5-12(13)14/h3-9H,1-2H3,(H,18,20)/b16-7-
InChIKeyDUXJTALOCYFQBE-APSNUPSMSA-N
MW298.37 g/mol
LogP2.71
Rot. Bonds3

About N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide

N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (PubChem CID 5412237) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
PubChem CID5412237
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCc1c(/C=N\NC(=O)c2csc3ccccc23)cnn1C
InChIInChI=1S/C15H14N4OS/c1-10-11(8-17-19(10)2)7-16-18-15(20)13-9-21-14-6-4-3-5-12(13)14/h3-9H,1-2H3,(H,18,20)/b16-7-
InChIKeyDUXJTALOCYFQBE-APSNUPSMSA-N
XLogP2.71
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
CID 156151509
phenyl[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814851
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 5412174
5-(1-benzyl-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10470023
N-hydroxy-5-(1-phenethyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 11723098
N-hydroxy-5-(1-(3-phenylpropyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 44418166
2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165123066
2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403835
2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403841
3-chloro-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875069
N'-{(E)-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methylidene}pyridine-4-carbohydrazide
CID 6900173
2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904822

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (CID 5412237) is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is Cc1c(/C=N\NC(=O)c2csc3ccccc23)cnn1C.
What is the InChIKey of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The InChIKey is DUXJTALOCYFQBE-APSNUPSMSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-11(8-17-19(10)2)7-16-18-15(20)13-9-21-14-6-4-3-5-12(13)14/h3-9H,1-2H3,(H,18,20)/b16-7-.
What are the key properties of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5412237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).