6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

C22H20Cl2N4O5S — CID 150816343

About 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 150816343) has the molecular formula C22H20Cl2N4O5S and a molecular weight of 523.40 g/mol. Its IUPAC name is 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 150816343
• Molecular Formula: C22H20Cl2N4O5S
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.05
• IUPAC Name: 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
• SMILES: COCCNCc1csc(C(=O)Nc2cc3c(cc2C(=O)Nc2ccc(Cl)cn2)OCO3)c1Cl
• InChI: InChI=1S/C22H20Cl2N4O5S/c1-31-5-4-25-8-12-10-34-20(19(12)24)22(30)27-15-7-17-16(32-11-33-17)6-14(15)21(29)28-18-3-2-13(23)9-26-18/h2-3,6-7,9-10,25H,4-5,8,11H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: KIYQRUZMANBNHR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 150816343) is 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is COCCNCc1csc(C(=O)Nc2cc3c(cc2C(=O)Nc2ccc(Cl)cn2)OCO3)c1Cl.

What is the InChIKey of 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is KIYQRUZMANBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O5S/c1-31-5-4-25-8-12-10-34-20(19(12)24)22(30)27-15-7-17-16(32-11-33-17)6-14(15)21(29)28-18-3-2-13(23)9-26-18/h2-3,6-7,9-10,25H,4-5,8,11H2,1H3,(H,27,30)(H,26,28,29).

What are the key properties of 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?

6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 523.40 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-4-[(2-methoxyethylamino)methyl]thiophene-2-carbonyl]amino]-N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 150816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).