N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

C24H26BrN5O2S — CID 89063527

About N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 89063527) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
• PubChem CID: 89063527
• Molecular Formula: C24H26BrN5O2S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.10
• IUPAC Name: N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)CCCCC
• InChI: InChI=1S/C24H26BrN5O2S/c1-3-4-5-13-30(2)22(26)16-6-8-17(9-7-16)23(31)28-19-12-14-33-21(19)24(32)29-20-11-10-18(25)15-27-20/h6-12,14-15,26H,3-5,13H2,1-2H3,(H,28,31)(H,27,29,32)/b26-22-
• InChIKey: MUXCYUQBSALCDM-ROMGYVFFSA-N
• XLogP: 5.86
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 89063527) is N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)CCCCC.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?

The InChIKey is MUXCYUQBSALCDM-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-3-4-5-13-30(2)22(26)16-6-8-17(9-7-16)23(31)28-19-12-14-33-21(19)24(32)29-20-11-10-18(25)15-27-20/h6-12,14-15,26H,3-5,13H2,1-2H3,(H,28,31)(H,27,29,32)/b26-22-.

What are the key properties of N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?

N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 89063527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).