N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide

C16H16N4OS — CID 5412247

IUPACN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2csc3ccccc23)c(C)n1
InChIInChI=1S/C16H16N4OS/c1-3-20-9-12(11(2)19-20)8-17-18-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,18,21)/b17-8-
InChIKeyKJLSMMXBTBWAAA-IUXPMGMMSA-N
MW312.40 g/mol
LogP3.19
Rot. Bonds4

About N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide

N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (PubChem CID 5412247) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
PubChem CID5412247
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2csc3ccccc23)c(C)n1
InChIInChI=1S/C16H16N4OS/c1-3-20-9-12(11(2)19-20)8-17-18-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,18,21)/b17-8-
InChIKeyKJLSMMXBTBWAAA-IUXPMGMMSA-N
XLogP3.19
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.19
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
N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529430
1-(2-Cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529482
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-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (CID 5412247) is N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is CCn1cc(/C=N\NC(=O)c2csc3ccccc23)c(C)n1.
What is the InChIKey of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The InChIKey is KJLSMMXBTBWAAA-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-20-9-12(11(2)19-20)8-17-18-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,18,21)/b17-8-.
What are the key properties of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5412247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).