N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H24N4O2S — CID 92846815

IUPACN-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2csc3c2CCCC3)c(=O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H24N4O2S/c1-18-22(16-27-28-25(31)23-17-33-24-15-9-8-14-21(23)24)26(32)30(20-12-6-3-7-13-20)29(18)19-10-4-2-5-11-19/h2-7,10-13,16-17H,8-9,14-15H2,1H3,(H,28,31)/b27-16+
InChIKeyZOIHORYYOXIAMO-JVWAILMASA-N
MW456.57 g/mol
LogP4.64
Rot. Bonds5

About N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 92846815) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID92846815
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2csc3c2CCCC3)c(=O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H24N4O2S/c1-18-22(16-27-28-25(31)23-17-33-24-15-9-8-14-21(23)24)26(32)30(20-12-6-3-7-13-20)29(18)19-10-4-2-5-11-19/h2-7,10-13,16-17H,8-9,14-15H2,1H3,(H,28,31)/b27-16+
InChIKeyZOIHORYYOXIAMO-JVWAILMASA-N
XLogP4.64
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 92846815) is N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(/C=N/NC(=O)c2csc3c2CCCC3)c(=O)n(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZOIHORYYOXIAMO-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-18-22(16-27-28-25(31)23-17-33-24-15-9-8-14-21(23)24)26(32)30(20-12-6-3-7-13-20)29(18)19-10-4-2-5-11-19/h2-7,10-13,16-17H,8-9,14-15H2,1H3,(H,28,31)/b27-16+.
What are the key properties of N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 92846815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).