1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C88H65F4N21O17S8 — CID 158417513

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 158417513) has the molecular formula C88H65F4N21O17S8 and a molecular weight of 2021.15 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• PubChem CID: 158417513
• Molecular Formula: C88H65F4N21O17S8
• Molecular Weight: 2021.15 g/mol
• Exact Mass: 2019.26
• IUPAC Name: 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• SMILES: CN1Cc2c(n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)c3ccccc23)C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C25H19FN6O4S2.C22H18FN5O4S2.C21H16FN5O4S2.C20H12FN5O5S2/c1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-16-14-4-2-3-5-15(14)21(29)28(17(16)12-27)19-8-6-13(10-24-19)25-22(30)26-34(31,32)20-9-7-18(23)33-20;22-17-6-8-19(32-17)33(30,31)26-21(29)25-12-5-7-18(24-9-12)27-16-11-23-10-15(16)13-3-1-2-4-14(13)20(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-9,23H,10-11H2,(H2,25,26,29);1-10H,(H2,24,25,28)
• InChIKey: HABRWZZKFWGPJF-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 506.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2021.15
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 158417513) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CN1Cc2c(n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)c3ccccc23)C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The InChIKey is HABRWZZKFWGPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O4S2.C22H18FN5O4S2.C21H16FN5O4S2.C20H12FN5O5S2/c1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-16-14-4-2-3-5-15(14)21(29)28(17(16)12-27)19-8-6-13(10-24-19)25-22(30)26-34(31,32)20-9-7-18(23)33-20;22-17-6-8-19(32-17)33(30,31)26-21(29)25-12-5-7-18(24-9-12)27-16-11-23-10-15(16)13-3-1-2-4-14(13)20(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-9,23H,10-11H2,(H2,25,26,29);1-10H,(H2,24,25,28).

What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 2021.15 g/mol, XLogP of 13.18, 18 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158417513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).