2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H17ClN4O2S — CID 137065218

About 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137065218) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137065218
• Molecular Formula: C22H17ClN4O2S
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.08
• IUPAC Name: 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C1Nc2ccc(Cl)cc2C1=Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2
• InChI: InChI=1S/C22H17ClN4O2S/c23-12-7-8-16-15(10-12)19(21(29)26-16)27-22-18(14-5-1-2-6-17(14)30-22)20(28)25-13-4-3-9-24-11-13/h3-4,7-11H,1-2,5-6H2,(H,25,28)(H,26,27,29)
• InChIKey: PLVUQOOMTBFEGP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.92
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137065218) is 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C1Nc2ccc(Cl)cc2C1=Nc1sc2c(c1C(=O)Nc1cccnc1)CCCC2.

What is the InChIKey of 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PLVUQOOMTBFEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c23-12-7-8-16-15(10-12)19(21(29)26-16)27-22-18(14-5-1-2-6-17(14)30-22)20(28)25-13-4-3-9-24-11-13/h3-4,7-11H,1-2,5-6H2,(H,25,28)(H,26,27,29).

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

2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137065218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).