3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C20H15ClN4O2S — CID 136918892

IUPAC3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H15ClN4O2S/c1-12-15(20(27)25(24-12)13-7-3-2-4-8-13)11-22-23-19(26)18-17(21)14-9-5-6-10-16(14)28-18/h2-11,24H,1H3,(H,23,26)/b22-11-
InChIKeyZVHQDTRQDFFUHE-JJFYIABZSA-N
MW410.89 g/mol
LogP4.11
Rot. Bonds4

About 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 136918892) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID136918892
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H15ClN4O2S/c1-12-15(20(27)25(24-12)13-7-3-2-4-8-13)11-22-23-19(26)18-17(21)14-9-5-6-10-16(14)28-18/h2-11,24H,1H3,(H,23,26)/b22-11-
InChIKeyZVHQDTRQDFFUHE-JJFYIABZSA-N
XLogP4.11
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
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'}

Analyze 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135559981
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1414672
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5375396
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 136918892) is 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ZVHQDTRQDFFUHE-JJFYIABZSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-12-15(20(27)25(24-12)13-7-3-2-4-8-13)11-22-23-19(26)18-17(21)14-9-5-6-10-16(14)28-18/h2-11,24H,1H3,(H,23,26)/b22-11-.
What are the key properties of 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 410.89 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 136918892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).