2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H20BrN3O2S — CID 126118756

About 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126118756) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126118756
• Molecular Formula: C24H20BrN3O2S
• Molecular Weight: 494.41 g/mol
• Exact Mass: 493.05
• IUPAC Name: 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2cc(Br)ccc21
• InChI: InChI=1S/C24H20BrN3O2S/c1-28-18-12-11-14(25)13-17(18)21(24(28)30)27-23-20(16-9-5-6-10-19(16)31-23)22(29)26-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,26,29)
• InChIKey: CTAFEJOMWHZLBX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126118756) is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2cc(Br)ccc21.

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

The InChIKey is CTAFEJOMWHZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-28-18-12-11-14(25)13-17(18)21(24(28)30)27-23-20(16-9-5-6-10-19(16)31-23)22(29)26-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,26,29).

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

2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126118756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).