5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide

C29H24Cl2N4O5S — CID 91540911

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide (PubChem CID 91540911) has the molecular formula C29H24Cl2N4O5S and a molecular weight of 611.51 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide
• PubChem CID: 91540911
• Molecular Formula: C29H24Cl2N4O5S
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.08
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide
• SMILES: C=S(=O)(NC(=O)COC)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C29H24Cl2N4O5S/c1-40-17-27(36)35-41(2,39)25-6-4-3-5-22(25)18-7-9-19(10-8-18)28(37)33-24-13-11-20(30)15-23(24)29(38)34-26-14-12-21(31)16-32-26/h3-16H,2,17H2,1H3,(H,33,37)(H,32,34,38)(H,35,36,39)
• InChIKey: ZNCGDEPKQPAUSY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide (CID 91540911) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide is C=S(=O)(NC(=O)COC)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The InChIKey is ZNCGDEPKQPAUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O5S/c1-40-17-27(36)35-41(2,39)25-6-4-3-5-22(25)18-7-9-19(10-8-18)28(37)33-24-13-11-20(30)15-23(24)29(38)34-26-14-12-21(31)16-32-26/h3-16H,2,17H2,1H3,(H,33,37)(H,32,34,38)(H,35,36,39).

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide has a molecular weight of 611.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide is sourced from PubChem (CID 91540911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).