1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C20H15FN6O6S2 — CID 20800025

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 20800025) has the molecular formula C20H15FN6O6S2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 20800025
• Molecular Formula: C20H15FN6O6S2
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc([N+](=O)[O-])c2c1
• InChI: InChI=1S/C20H15FN6O6S2/c1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h2-10,22H,1H3,(H2,24,25,29)
• InChIKey: LUMZMJZDEMPRCW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 165.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 20800025) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc([N+](=O)[O-])c2c1.

What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is LUMZMJZDEMPRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O6S2/c1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h2-10,22H,1H3,(H2,24,25,29).

What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 518.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20800025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).