N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide

C22H19Cl2N7OS — CID 91148261

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 91148261) has the molecular formula C22H19Cl2N7OS and a molecular weight of 500.42 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 91148261
• Molecular Formula: C22H19Cl2N7OS
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.07
• IUPAC Name: N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: [H]/N=C/N=C(\N)c1sc(-c2ccnc(NC(=O)CN(C)C)c2)c(C#N)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H19Cl2N7OS/c1-31(2)10-18(32)30-17-7-12(5-6-28-17)20-15(9-25)19(21(33-20)22(27)29-11-26)14-4-3-13(23)8-16(14)24/h3-8,11H,10H2,1-2H3,(H3,26,27,29)(H,28,30,32)
• InChIKey: UZUNCNKOVFVMCF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 91148261) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide is [H]/N=C/N=C(\N)c1sc(-c2ccnc(NC(=O)CN(C)C)c2)c(C#N)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The InChIKey is UZUNCNKOVFVMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7OS/c1-31(2)10-18(32)30-17-7-12(5-6-28-17)20-15(9-25)19(21(33-20)22(27)29-11-26)14-4-3-13(23)8-16(14)24/h3-8,11H,10H2,1-2H3,(H3,26,27,29)(H,28,30,32).

What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide?

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 500.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 91148261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).