ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H27N3O3S — CID 135488524

About ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135488524) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135488524
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)sc2c1CCCC2
• InChI: InChI=1S/C24H27N3O3S/c1-5-30-24(29)21-17-8-6-7-9-20(17)31-22(21)25-13-18-16(4)26-27(23(18)28)19-11-10-14(2)12-15(19)3/h10-13,26H,5-9H2,1-4H3/b25-13+
• InChIKey: CRQBIGHAYLZJBK-DHRITJCHSA-N
• XLogP: 4.96
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135488524) is ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CRQBIGHAYLZJBK-DHRITJCHSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-30-24(29)21-17-8-6-7-9-20(17)31-22(21)25-13-18-16(4)26-27(23(18)28)19-11-10-14(2)12-15(19)3/h10-13,26H,5-9H2,1-4H3/b25-13+.

What are the key properties of ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135488524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).