2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C27H38N6O6S — CID 137308158

About 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137308158) has the molecular formula C27H38N6O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 137308158
• Molecular Formula: C27H38N6O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: CCCc1c(C=NOC)c(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C27H38N6O6S/c1-5-8-23-22(18-28-38-4)20(6-2)25-27(35)29-26(30-33(23)25)21-17-19(9-10-24(21)39-7-3)40(36,37)32-13-11-31(12-14-32)15-16-34/h9-10,17-18,34H,5-8,11-16H2,1-4H3,(H,29,30,35)
• InChIKey: FWXCXWDQUPGVJR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 141.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137308158) is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCCc1c(C=NOC)c(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is FWXCXWDQUPGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O6S/c1-5-8-23-22(18-28-38-4)20(6-2)25-27(35)29-26(30-33(23)25)21-17-19(9-10-24(21)39-7-3)40(36,37)32-13-11-31(12-14-32)15-16-34/h9-10,17-18,34H,5-8,11-16H2,1-4H3,(H,29,30,35).

What are the key properties of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 574.70 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137308158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).