1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C21H17FN6O5S2 — CID 91440508

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 91440508) has the molecular formula C21H17FN6O5S2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 91440508
• Molecular Formula: C21H17FN6O5S2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.07
• IUPAC Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: C/N=C(\N)c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)cc2c1
• InChI: InChI=1S/C21H17FN6O5S2/c1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18/h2-10,30H,1H3,(H2,23,24)(H2,26,27,31)
• InChIKey: MZTOKBNUKCPHLM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 168.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 91440508) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is C/N=C(\N)c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)cc2c1.

What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is MZTOKBNUKCPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O5S2/c1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18/h2-10,30H,1H3,(H2,23,24)(H2,26,27,31).

What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 516.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 91440508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).