2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H18ClN3OS — CID 126390183

About 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126390183) has the molecular formula C24H18ClN3OS and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126390183
• Molecular Formula: C24H18ClN3OS
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.09
• IUPAC Name: 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)sc2c1CCCC2
• InChI: InChI=1S/C24H18ClN3OS/c25-19-10-4-1-7-15(19)14-28-20-11-5-2-9-17(20)22(24(28)29)27-23-18(13-26)16-8-3-6-12-21(16)30-23/h1-2,4-5,7,9-11H,3,6,8,12,14H2
• InChIKey: BEDYMOVYCJRJAY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 56.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126390183) is 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)sc2c1CCCC2.

What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is BEDYMOVYCJRJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3OS/c25-19-10-4-1-7-15(19)14-28-20-11-5-2-9-17(20)22(24(28)29)27-23-18(13-26)16-8-3-6-12-21(16)30-23/h1-2,4-5,7,9-11H,3,6,8,12,14H2.

What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 431.95 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126390183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).