1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea

C24H23FN4O4S2 — CID 58998452

About 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea

1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea (PubChem CID 58998452) has the molecular formula C24H23FN4O4S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
• PubChem CID: 58998452
• Molecular Formula: C24H23FN4O4S2
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
• SMILES: CCCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NC)c(F)cc4c3=O)cc2)s1
• InChI: InChI=1S/C24H23FN4O4S2/c1-3-4-18-9-10-22(34-18)35(32,33)28-24(31)27-16-5-7-17(8-6-16)29-12-11-15-13-21(26-2)20(25)14-19(15)23(29)30/h5-14,26H,3-4H2,1-2H3,(H2,27,28,31)
• InChIKey: KEAGXWUDNITTSA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea (CID 58998452) is 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea is CCCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NC)c(F)cc4c3=O)cc2)s1.

What is the InChIKey of 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea?

The InChIKey is KEAGXWUDNITTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S2/c1-3-4-18-9-10-22(34-18)35(32,33)28-24(31)27-16-5-7-17(8-6-16)29-12-11-15-13-21(26-2)20(25)14-19(15)23(29)30/h5-14,26H,3-4H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea?

1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea has a molecular weight of 514.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 58998452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).