5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid

C24H22FN3O7S — CID 118909045

About 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid

5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid (PubChem CID 118909045) has the molecular formula C24H22FN3O7S and a molecular weight of 515.52 g/mol. Its IUPAC name is 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid.

Molecular Properties

• Compound Name: 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
• PubChem CID: 118909045
• Molecular Formula: C24H22FN3O7S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)Nc3ccc(O)c(C(=O)OO)c3)s2)c(F)c1
• InChI: InChI=1S/C24H22FN3O7S/c1-24(2,23(32)28-13-4-6-17(29)15(10-13)21(30)35-33)11-14-5-8-19(36-14)22(31)34-18-7-3-12(20(26)27)9-16(18)25/h3-10,29,33H,11H2,1-2H3,(H3,26,27)(H,28,32)
• InChIKey: QXXZEAIGHZYLOW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 172.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid?

The IUPAC name of 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid (CID 118909045) is 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid.

What is the SMILES notation for 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid?

The canonical SMILES for 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)Nc3ccc(O)c(C(=O)OO)c3)s2)c(F)c1.

What is the InChIKey of 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid?

The InChIKey is QXXZEAIGHZYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O7S/c1-24(2,23(32)28-13-4-6-17(29)15(10-13)21(30)35-33)11-14-5-8-19(36-14)22(31)34-18-7-3-12(20(26)27)9-16(18)25/h3-10,29,33H,11H2,1-2H3,(H3,26,27)(H,28,32).

What are the key properties of 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid?

5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid has a molecular weight of 515.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid is sourced from PubChem (CID 118909045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).