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

C26H19ClN4OS — CID 6272285

IUPAC3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C26H19ClN4OS/c1-17-8-7-9-18(14-17)24-19(16-31(30-24)20-10-3-2-4-11-20)15-28-29-26(32)25-23(27)21-12-5-6-13-22(21)33-25/h2-16H,1H3,(H,29,32)/b28-15-
InChIKeyVLRFLBGZZWQHIM-MBTHVWNTSA-N
MW470.99 g/mol
LogP6.48
Rot. Bonds5

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

3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6272285) has the molecular formula C26H19ClN4OS and a molecular weight of 470.99 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6272285
Molecular FormulaC26H19ClN4OS
Molecular Weight470.99 g/mol
Exact Mass470.10
IUPAC Name3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C26H19ClN4OS/c1-17-8-7-9-18(14-17)24-19(16-31(30-24)20-10-3-2-4-11-20)15-28-29-26(32)25-23(27)21-12-5-6-13-22(21)33-25/h2-16H,1H3,(H,29,32)/b28-15-
InChIKeyVLRFLBGZZWQHIM-MBTHVWNTSA-N
XLogP6.48
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.99
LogP ≤ 56.48
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

3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6106404
3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4253445
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
3,4,6-trichloro-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 98334737
5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 6267958
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1414672
5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4641327
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 9015279

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 6272285) is 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is VLRFLBGZZWQHIM-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H19ClN4OS/c1-17-8-7-9-18(14-17)24-19(16-31(30-24)20-10-3-2-4-11-20)15-28-29-26(32)25-23(27)21-12-5-6-13-22(21)33-25/h2-16H,1H3,(H,29,32)/b28-15-.
What are the key properties of 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 470.99 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6272285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).