N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide

C16H16N4OS — CID 5412241

IUPACN-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C
InChIInChI=1S/C16H16N4OS/c1-3-20-11(2)12(9-18-20)8-17-19-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,19,21)/b17-8-
InChIKeyTWVYSMOHNATQJB-IUXPMGMMSA-N
MW312.40 g/mol
LogP3.19
Rot. Bonds4

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

N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (PubChem CID 5412241) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
PubChem CID5412241
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C
InChIInChI=1S/C16H16N4OS/c1-3-20-11(2)12(9-18-20)8-17-19-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,19,21)/b17-8-
InChIKeyTWVYSMOHNATQJB-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide (CID 5412241) is N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is CCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C.
What is the InChIKey of N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
The InChIKey is TWVYSMOHNATQJB-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-20-11(2)12(9-18-20)8-17-19-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,19,21)/b17-8-.
What are the key properties of N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide?
N-[(Z)-(1-ethyl-5-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-5-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5412241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).