2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H45N5O6S — CID 54047054

About 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54047054) has the molecular formula C40H45N5O6S and a molecular weight of 723.90 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 54047054
• Molecular Formula: C40H45N5O6S
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.31
• IUPAC Name: 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OCCOCC)c2nc(-c3ccccc3NC(=O)C(CC)Oc3ccc(C)cc3C)[nH]n2c1Sc1cc(C)ccc1OCCCC
• InChI: InChI=1S/C40H45N5O6S/c1-8-11-20-49-32-19-17-26(5)24-33(32)52-39-35(41-7)34(40(47)50-22-21-48-10-3)37-43-36(44-45(37)39)28-14-12-13-15-29(28)42-38(46)30(9-2)51-31-18-16-25(4)23-27(31)6/h12-19,23-24,30H,8-11,20-22H2,1-6H3,(H,42,46)(H,43,44)
• InChIKey: ZVVROAFVVDHJLD-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.90
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54047054) is 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OCCOCC)c2nc(-c3ccccc3NC(=O)C(CC)Oc3ccc(C)cc3C)[nH]n2c1Sc1cc(C)ccc1OCCCC.

What is the InChIKey of 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is ZVVROAFVVDHJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O6S/c1-8-11-20-49-32-19-17-26(5)24-33(32)52-39-35(41-7)34(40(47)50-22-21-48-10-3)37-43-36(44-45(37)39)28-14-12-13-15-29(28)42-38(46)30(9-2)51-31-18-16-25(4)23-27(31)6/h12-19,23-24,30H,8-11,20-22H2,1-6H3,(H,42,46)(H,43,44).

What are the key properties of 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 723.90 g/mol, XLogP of 9.12, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54047054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).