2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

C32H25Cl3N4OS — CID 10919201

About 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (PubChem CID 10919201) has the molecular formula C32H25Cl3N4OS and a molecular weight of 620.01 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• PubChem CID: 10919201
• Molecular Formula: C32H25Cl3N4OS
• Molecular Weight: 620.01 g/mol
• Exact Mass: 618.08
• IUPAC Name: 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(N3C(=O)C(Cl)C3c3ccc(Cl)cc3)c2C#N)C(C)(C)C1
• InChI: InChI=1S/C32H25Cl3N4OS/c1-18-23(29(35)39(37-18)22-7-5-4-6-8-22)14-9-19-15-24-25(17-36)31(41-28(24)32(2,3)16-19)38-27(26(34)30(38)40)20-10-12-21(33)13-11-20/h4-15,26-27H,16H2,1-3H3/b14-9-
• InChIKey: ZWLJOIGXXMJAMG-ZROIWOOFSA-N
• XLogP: 8.89
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.01
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (CID 10919201) is 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(N3C(=O)C(Cl)C3c3ccc(Cl)cc3)c2C#N)C(C)(C)C1.

What is the InChIKey of 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The InChIKey is ZWLJOIGXXMJAMG-ZROIWOOFSA-N. The full InChI is InChI=1S/C32H25Cl3N4OS/c1-18-23(29(35)39(37-18)22-7-5-4-6-8-22)14-9-19-15-24-25(17-36)31(41-28(24)32(2,3)16-19)38-27(26(34)30(38)40)20-10-12-21(33)13-11-20/h4-15,26-27H,16H2,1-3H3/b14-9-.

What are the key properties of 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 620.01 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 10919201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).