2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide

C24H33N5O6S — CID 159353914

About 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide

2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide (PubChem CID 159353914) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide
• PubChem CID: 159353914
• Molecular Formula: C24H33N5O6S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide
• SMILES: [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)CCOCCOCCO)cc2C)c(C(N)=O)c1C
• InChI: InChI=1S/C24H33N5O6S/c1-17-16-19(29(6-10-33-12-8-30)7-11-34-14-15-35-13-9-31)4-5-20(17)27-28-24-21(22(25)32)18(2)23(26-3)36-24/h4-5,16,30-31H,6-15H2,1-2H3,(H2,25,32)/b28-27+
• InChIKey: WFWCXYUQYABGNN-BYYHNAKLSA-N
• XLogP: 3.27
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide?

The IUPAC name of 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide (CID 159353914) is 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide.

What is the SMILES notation for 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide?

The canonical SMILES for 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide is [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)CCOCCOCCO)cc2C)c(C(N)=O)c1C.

What is the InChIKey of 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide?

The InChIKey is WFWCXYUQYABGNN-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-17-16-19(29(6-10-33-12-8-30)7-11-34-14-15-35-13-9-31)4-5-20(17)27-28-24-21(22(25)32)18(2)23(26-3)36-24/h4-5,16,30-31H,6-15H2,1-2H3,(H2,25,32)/b28-27+.

What are the key properties of 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide?

2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.27, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-5-isocyano-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 159353914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).