3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C20H14Cl2N4OS — CID 1414672

IUPAC3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H14Cl2N4OS/c1-12-15(19(22)26(25-12)13-7-3-2-4-8-13)11-23-24-20(27)18-17(21)14-9-5-6-10-16(14)28-18/h2-11H,1H3,(H,24,27)
InChIKeyGALSAPPLZHPIAH-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.47
Rot. Bonds4

About 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 1414672) has the molecular formula C20H14Cl2N4OS and a molecular weight of 429.33 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID1414672
Molecular FormulaC20H14Cl2N4OS
Molecular Weight429.33 g/mol
Exact Mass428.03
IUPAC Name3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H14Cl2N4OS/c1-12-15(19(22)26(25-12)13-7-3-2-4-8-13)11-23-24-20(27)18-17(21)14-9-5-6-10-16(14)28-18/h2-11H,1H3,(H,24,27)
InChIKeyGALSAPPLZHPIAH-UHFFFAOYSA-N
XLogP5.47
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.47
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

2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6883523
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136918892
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 8901554
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
3-chloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135559981
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
CID 2401258
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5438565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 1414672) is 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is GALSAPPLZHPIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS/c1-12-15(19(22)26(25-12)13-7-3-2-4-8-13)11-23-24-20(27)18-17(21)14-9-5-6-10-16(14)28-18/h2-11H,1H3,(H,24,27).
What are the key properties of 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 429.33 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1414672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).