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

C23H19BrN4O2S — CID 126125708

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

2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126125708) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126125708
• Molecular Formula: C23H19BrN4O2S
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.04
• IUPAC Name: 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2cc(Br)ccc21
• InChI: InChI=1S/C23H19BrN4O2S/c1-28-17-9-8-13(24)11-16(17)20(23(28)30)27-22-19(15-6-2-3-7-18(15)31-22)21(29)26-14-5-4-10-25-12-14/h4-5,8-12H,2-3,6-7H2,1H3,(H,26,29)
• InChIKey: SJKYYOBDTZJYMO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126125708) is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN1C(=O)C(=Nc2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2cc(Br)ccc21.

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

The InChIKey is SJKYYOBDTZJYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c1-28-17-9-8-13(24)11-16(17)20(23(28)30)27-22-19(15-6-2-3-7-18(15)31-22)21(29)26-14-5-4-10-25-12-14/h4-5,8-12H,2-3,6-7H2,1H3,(H,26,29).

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

2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.40 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).