N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide

C24H15Cl2N7OS — CID 163453157

About N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide

N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide (PubChem CID 163453157) has the molecular formula C24H15Cl2N7OS and a molecular weight of 520.41 g/mol. Its IUPAC name is N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 163453157
• Molecular Formula: C24H15Cl2N7OS
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.04
• IUPAC Name: N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide
• SMILES: [H]/N=C(\N=C\N)c1sc(-c2ccnc(NC(=O)c3ccncc3)c2)c(C#N)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H15Cl2N7OS/c25-15-1-2-16(18(26)10-15)20-17(11-27)21(35-22(20)23(29)32-12-28)14-5-8-31-19(9-14)33-24(34)13-3-6-30-7-4-13/h1-10,12H,(H3,28,29,32)(H,31,33,34)
• InChIKey: BIFKWHLOJWDUBY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 140.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	5.62
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-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide (CID 163453157) is N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide is [H]/N=C(\N=C\N)c1sc(-c2ccnc(NC(=O)c3ccncc3)c2)c(C#N)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide?

The InChIKey is BIFKWHLOJWDUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N7OS/c25-15-1-2-16(18(26)10-15)20-17(11-27)21(35-22(20)23(29)32-12-28)14-5-8-31-19(9-14)33-24(34)13-3-6-30-7-4-13/h1-10,12H,(H3,28,29,32)(H,31,33,34).

What are the key properties of N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide?

N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide has a molecular weight of 520.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[N-(aminomethylidene)carbamimidoyl]-3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 163453157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).