1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea

C175H139F11N28O43S18 — CID 158222268

IUPAC1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C24H21FN4O5S2.C23H19FN4O5S2.2C22H19FN4O5S2.C21H13F4N3O5S2.C21H16FN3O7S3.C21H16FN3O6S2.C21H16FN3O5S3/c25-19-14-16(26-24(32)27-36(33,34)22-4-3-11-35-22)5-8-20(19)29-21(30)13-15-12-17(28-9-1-2-10-28)6-7-18(15)23(29)31;24-18-12-16(26-23(31)27-35(32,33)21-2-1-9-34-21)6-8-19(18)28-20(29)11-13-10-15(25-14-3-4-14)5-7-17(13)22(28)30;1-26(2)15-6-7-16-13(10-15)11-19(28)27(21(16)29)18-8-5-14(12-17(18)23)24-22(30)25-34(31,32)20-4-3-9-33-20;1-2-24-14-5-7-16-13(10-14)11-19(28)27(21(16)29)18-8-6-15(12-17(18)23)25-22(30)26-34(31,32)20-4-3-9-33-20;22-15-10-13(26-20(31)27-35(32,33)18-2-1-7-34-18)5-6-16(15)28-17(29)8-11-3-4-12(21(23,24)25)9-14(11)19(28)30;1-31-32-34-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-35(29,30)19-3-2-8-33-19;2*1-31-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-33(29,30)19-3-2-8-32-19/h3-8,11-12,14H,1-2,9-10,13H2,(H2,26,27,32);1-2,5-10,12,14,25H,3-4,11H2,(H2,26,27,31);3-10,12H,11H2,1-2H3,(H2,24,25,30);3-10,12,24H,2,11H2,1H3,(H2,25,26,30);1-7,9-10H,8H2,(H2,26,27,31);2-8,10-11H,9H2,1H3,(H2,23,24,28);2*2-8,10-11H,9H2,1H3,(H2,23,24,28)
InChIKeyGDJNJLAMRUIYCT-UHFFFAOYSA-N
MW4108.37 g/mol
LogP29.02
Rot. Bonds43

About 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 158222268) has the molecular formula C175H139F11N28O43S18 and a molecular weight of 4108.37 g/mol. Its IUPAC name is 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID158222268
Molecular FormulaC175H139F11N28O43S18
Molecular Weight4108.37 g/mol
Exact Mass4104.43
IUPAC Name1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C24H21FN4O5S2.C23H19FN4O5S2.2C22H19FN4O5S2.C21H13F4N3O5S2.C21H16FN3O7S3.C21H16FN3O6S2.C21H16FN3O5S3/c25-19-14-16(26-24(32)27-36(33,34)22-4-3-11-35-22)5-8-20(19)29-21(30)13-15-12-17(28-9-1-2-10-28)6-7-18(15)23(29)31;24-18-12-16(26-23(31)27-35(32,33)21-2-1-9-34-21)6-8-19(18)28-20(29)11-13-10-15(25-14-3-4-14)5-7-17(13)22(28)30;1-26(2)15-6-7-16-13(10-15)11-19(28)27(21(16)29)18-8-5-14(12-17(18)23)24-22(30)25-34(31,32)20-4-3-9-33-20;1-2-24-14-5-7-16-13(10-14)11-19(28)27(21(16)29)18-8-6-15(12-17(18)23)25-22(30)26-34(31,32)20-4-3-9-33-20;22-15-10-13(26-20(31)27-35(32,33)18-2-1-7-34-18)5-6-16(15)28-17(29)8-11-3-4-12(21(23,24)25)9-14(11)19(28)30;1-31-32-34-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-35(29,30)19-3-2-8-33-19;2*1-31-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-33(29,30)19-3-2-8-32-19/h3-8,11-12,14H,1-2,9-10,13H2,(H2,26,27,32);1-2,5-10,12,14,25H,3-4,11H2,(H2,26,27,31);3-10,12H,11H2,1-2H3,(H2,24,25,30);3-10,12,24H,2,11H2,1H3,(H2,25,26,30);1-7,9-10H,8H2,(H2,26,27,31);2-8,10-11H,9H2,1H3,(H2,23,24,28);2*2-8,10-11H,9H2,1H3,(H2,23,24,28)
InChIKeyGDJNJLAMRUIYCT-UHFFFAOYSA-N
XLogP29.02
TPSA959.43 Ų
H-Bond Donors18
H-Bond Acceptors57
Rotatable Bonds43
Heavy Atoms275
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004108.37
LogP ≤ 529.02
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1057

Analyze 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea (CID 158222268) is 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is GDJNJLAMRUIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S2.C23H19FN4O5S2.2C22H19FN4O5S2.C21H13F4N3O5S2.C21H16FN3O7S3.C21H16FN3O6S2.C21H16FN3O5S3/c25-19-14-16(26-24(32)27-36(33,34)22-4-3-11-35-22)5-8-20(19)29-21(30)13-15-12-17(28-9-1-2-10-28)6-7-18(15)23(29)31;24-18-12-16(26-23(31)27-35(32,33)21-2-1-9-34-21)6-8-19(18)28-20(29)11-13-10-15(25-14-3-4-14)5-7-17(13)22(28)30;1-26(2)15-6-7-16-13(10-15)11-19(28)27(21(16)29)18-8-5-14(12-17(18)23)24-22(30)25-34(31,32)20-4-3-9-33-20;1-2-24-14-5-7-16-13(10-14)11-19(28)27(21(16)29)18-8-6-15(12-17(18)23)25-22(30)26-34(31,32)20-4-3-9-33-20;22-15-10-13(26-20(31)27-35(32,33)18-2-1-7-34-18)5-6-16(15)28-17(29)8-11-3-4-12(21(23,24)25)9-14(11)19(28)30;1-31-32-34-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-35(29,30)19-3-2-8-33-19;2*1-31-14-6-4-12-9-18(26)25(20(27)15(12)11-14)17-7-5-13(10-16(17)22)23-21(28)24-33(29,30)19-3-2-8-32-19/h3-8,11-12,14H,1-2,9-10,13H2,(H2,26,27,32);1-2,5-10,12,14,25H,3-4,11H2,(H2,26,27,31);3-10,12H,11H2,1-2H3,(H2,24,25,30);3-10,12,24H,2,11H2,1H3,(H2,25,26,30);1-7,9-10H,8H2,(H2,26,27,31);2-8,10-11H,9H2,1H3,(H2,23,24,28);2*2-8,10-11H,9H2,1H3,(H2,23,24,28).
What are the key properties of 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 4108.37 g/mol, XLogP of 29.02, 43 rotatable bonds, 18 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 158222268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).