N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate

C193H174F8N40O40S18 — CID 160564109

IUPACN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C26H27FN6O5S2.C24H24FN5O4S2.C23H19FN4O6S2.C22H19FN4O6S3.C21H14FN5O4S2.C21H13FN4O4S3/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-28-16-6-8-18-19(13-16)20(24(34)29-10-11-32(2)3)15-33(25(18)35)22-9-7-17(14-21(22)27)30-26(36)31-40(37,38)23-5-4-12-39-23;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;1-25-13-5-7-15-16(10-13)17(22(30)34-2)12-28(21(15)29)19-8-6-14(11-18(19)24)26-23(31)27-36(32,33)20-4-3-9-35-20;1-24-13-5-7-15-16(10-13)19(35(2,30)31)12-27(21(15)28)18-8-6-14(11-17(18)23)25-22(29)26-36(32,33)20-4-3-9-34-20;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28;22-15-9-13(24-21(28)25-33(29,30)19-2-1-7-31-19)3-4-17(15)26-6-5-12-8-16-18(32-11-23-16)10-14(12)20(26)27/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,12-15,28H,10-11H2,1-3H3,(H,29,34)(H2,30,31,36);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);3-12,25H,1-2H3,(H2,26,27,31);3-12,24H,1-2H3,(H2,25,26,29);1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28)
InChIKeyQZRUORYFXKYGED-UHFFFAOYSA-N
MW4422.94 g/mol
LogP27.78
Rot. Bonds54

About N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate

N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (PubChem CID 160564109) has the molecular formula C193H174F8N40O40S18 and a molecular weight of 4422.94 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
PubChem CID160564109
Molecular FormulaC193H174F8N40O40S18
Molecular Weight4422.94 g/mol
Exact Mass4418.77
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C26H27FN6O5S2.C24H24FN5O4S2.C23H19FN4O6S2.C22H19FN4O6S3.C21H14FN5O4S2.C21H13FN4O4S3/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-28-16-6-8-18-19(13-16)20(24(34)29-10-11-32(2)3)15-33(25(18)35)22-9-7-17(14-21(22)27)30-26(36)31-40(37,38)23-5-4-12-39-23;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;1-25-13-5-7-15-16(10-13)17(22(30)34-2)12-28(21(15)29)19-8-6-14(11-18(19)24)26-23(31)27-36(32,33)20-4-3-9-35-20;1-24-13-5-7-15-16(10-13)19(35(2,30)31)12-27(21(15)28)18-8-6-14(11-17(18)23)25-22(29)26-36(32,33)20-4-3-9-34-20;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28;22-15-9-13(24-21(28)25-33(29,30)19-2-1-7-31-19)3-4-17(15)26-6-5-12-8-16-18(32-11-23-16)10-14(12)20(26)27/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,12-15,28H,10-11H2,1-3H3,(H,29,34)(H2,30,31,36);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);3-12,25H,1-2H3,(H2,26,27,31);3-12,24H,1-2H3,(H2,25,26,29);1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28)
InChIKeyQZRUORYFXKYGED-UHFFFAOYSA-N
XLogP27.78
TPSA1061.84 Ų
H-Bond Donors26
H-Bond Acceptors69
Rotatable Bonds54
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004422.94
LogP ≤ 527.78
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1069

Analyze N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (CID 160564109) is N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is QZRUORYFXKYGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C26H27FN6O5S2.C24H24FN5O4S2.C23H19FN4O6S2.C22H19FN4O6S3.C21H14FN5O4S2.C21H13FN4O4S3/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-28-16-6-8-18-19(13-16)20(24(34)29-10-11-32(2)3)15-33(25(18)35)22-9-7-17(14-21(22)27)30-26(36)31-40(37,38)23-5-4-12-39-23;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;1-25-13-5-7-15-16(10-13)17(22(30)34-2)12-28(21(15)29)19-8-6-14(11-18(19)24)26-23(31)27-36(32,33)20-4-3-9-35-20;1-24-13-5-7-15-16(10-13)19(35(2,30)31)12-27(21(15)28)18-8-6-14(11-17(18)23)25-22(29)26-36(32,33)20-4-3-9-34-20;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28;22-15-9-13(24-21(28)25-33(29,30)19-2-1-7-31-19)3-4-17(15)26-6-5-12-8-16-18(32-11-23-16)10-14(12)20(26)27/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,12-15,28H,10-11H2,1-3H3,(H,29,34)(H2,30,31,36);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);3-12,25H,1-2H3,(H2,26,27,31);3-12,24H,1-2H3,(H2,25,26,29);1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 4422.94 g/mol, XLogP of 27.78, 54 rotatable bonds, 26 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 160564109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).