4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C21H16BrClN4OS — CID 135621591

IUPAC4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2sc3cccc(Br)c3c2Cl)cc1
InChIInChI=1S/C21H16BrClN4OS/c1-2-12-6-8-13(9-7-12)19-14(10-24-26-19)11-25-27-21(28)20-18(23)17-15(22)4-3-5-16(17)29-20/h3-11H,2H2,1H3,(H,24,26)(H,27,28)/b25-11+
InChIKeyQXCRUTZENIROGE-OPEKNORGSA-N
MW487.81 g/mol
LogP6.03
Rot. Bonds5

About 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide

4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135621591) has the molecular formula C21H16BrClN4OS and a molecular weight of 487.81 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135621591
Molecular FormulaC21H16BrClN4OS
Molecular Weight487.81 g/mol
Exact Mass485.99
IUPAC Name4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2sc3cccc(Br)c3c2Cl)cc1
InChIInChI=1S/C21H16BrClN4OS/c1-2-12-6-8-13(9-7-12)19-14(10-24-26-19)11-25-27-21(28)20-18(23)17-15(22)4-3-5-16(17)29-20/h3-11H,2H2,1H3,(H,24,26)(H,27,28)/b25-11+
InChIKeyQXCRUTZENIROGE-OPEKNORGSA-N
XLogP6.03
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.81
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892470
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide
CID 135621581
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-1-carboxamide
CID 135621574
N-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135588704
4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508
3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874750
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
2,5-dichloro-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 1014831
N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 135647408

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 135621591) is 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is CCc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2sc3cccc(Br)c3c2Cl)cc1.
What is the InChIKey of 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is QXCRUTZENIROGE-OPEKNORGSA-N. The full InChI is InChI=1S/C21H16BrClN4OS/c1-2-12-6-8-13(9-7-12)19-14(10-24-26-19)11-25-27-21(28)20-18(23)17-15(22)4-3-5-16(17)29-20/h3-11H,2H2,1H3,(H,24,26)(H,27,28)/b25-11+.
What are the key properties of 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 487.81 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135621591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).