2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate

C193H166Cl16N40O40S18 — CID 158004251

IUPAC2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H28Cl2N6O6S2.C28H28Cl2N6O5S2.C26H26Cl2N6O5S2.C24H23Cl2N5O4S2.C23H18Cl2N4O6S2.C22H18Cl2N4O6S3.C21H13Cl2N5O4S2.C21H12Cl2N4O4S3/c1-31-18-4-7-20-21(14-18)22(26(37)32-8-9-35-10-12-42-13-11-35)16-36(27(20)38)19-5-2-17(3-6-19)33-28(39)34-44(40,41)24-15-23(29)25(30)43-24;1-31-18-6-9-20-21(14-18)22(26(37)32-10-13-35-11-2-3-12-35)16-36(27(20)38)19-7-4-17(5-8-19)33-28(39)34-43(40,41)24-15-23(29)25(30)42-24;1-29-16-6-9-18-19(12-16)20(24(35)30-10-11-33(2)3)14-34(25(18)36)17-7-4-15(5-8-17)31-26(37)32-41(38,39)22-13-21(27)23(28)40-22;1-27-16-6-9-18-19(10-16)14(12-30(2)3)13-31(23(18)32)17-7-4-15(5-8-17)28-24(33)29-37(34,35)21-11-20(25)22(26)36-21;1-26-13-5-8-15-16(9-13)17(22(31)35-2)11-29(21(15)30)14-6-3-12(4-7-14)27-23(32)28-37(33,34)19-10-18(24)20(25)36-19;1-25-13-5-8-15-16(9-13)18(36(2,31)32)11-28(21(15)29)14-6-3-12(4-7-14)26-22(30)27-37(33,34)19-10-17(23)20(24)35-19;22-15-9-18(33-19(15)23)34(31,32)27-21(30)26-12-1-3-13(4-2-12)28-6-5-11-7-16-17(25-10-24-16)8-14(11)20(28)29;22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h2-7,14-16,31H,8-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,14-16,31H,2-3,10-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,12-14,29H,10-11H2,1-3H3,(H,30,35)(H2,31,32,37);4-11,13,27H,12H2,1-3H3,(H2,28,29,33);3-11,26H,1-2H3,(H2,27,28,32);3-11,25H,1-2H3,(H2,26,27,30);1-10H,(H,24,25)(H2,26,27,30);1-10H,(H2,25,26,29)
InChIKeyFECDCLHJLOBHKQ-UHFFFAOYSA-N
MW4830.15 g/mol
LogP37.12
Rot. Bonds54

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

2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (PubChem CID 158004251) has the molecular formula C193H166Cl16N40O40S18 and a molecular weight of 4830.15 g/mol. Its IUPAC name is 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
PubChem CID158004251
Molecular FormulaC193H166Cl16N40O40S18
Molecular Weight4830.15 g/mol
Exact Mass4818.22
IUPAC Name2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H28Cl2N6O6S2.C28H28Cl2N6O5S2.C26H26Cl2N6O5S2.C24H23Cl2N5O4S2.C23H18Cl2N4O6S2.C22H18Cl2N4O6S3.C21H13Cl2N5O4S2.C21H12Cl2N4O4S3/c1-31-18-4-7-20-21(14-18)22(26(37)32-8-9-35-10-12-42-13-11-35)16-36(27(20)38)19-5-2-17(3-6-19)33-28(39)34-44(40,41)24-15-23(29)25(30)43-24;1-31-18-6-9-20-21(14-18)22(26(37)32-10-13-35-11-2-3-12-35)16-36(27(20)38)19-7-4-17(5-8-19)33-28(39)34-43(40,41)24-15-23(29)25(30)42-24;1-29-16-6-9-18-19(12-16)20(24(35)30-10-11-33(2)3)14-34(25(18)36)17-7-4-15(5-8-17)31-26(37)32-41(38,39)22-13-21(27)23(28)40-22;1-27-16-6-9-18-19(10-16)14(12-30(2)3)13-31(23(18)32)17-7-4-15(5-8-17)28-24(33)29-37(34,35)21-11-20(25)22(26)36-21;1-26-13-5-8-15-16(9-13)17(22(31)35-2)11-29(21(15)30)14-6-3-12(4-7-14)27-23(32)28-37(33,34)19-10-18(24)20(25)36-19;1-25-13-5-8-15-16(9-13)18(36(2,31)32)11-28(21(15)29)14-6-3-12(4-7-14)26-22(30)27-37(33,34)19-10-17(23)20(24)35-19;22-15-9-18(33-19(15)23)34(31,32)27-21(30)26-12-1-3-13(4-2-12)28-6-5-11-7-16-17(25-10-24-16)8-14(11)20(28)29;22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h2-7,14-16,31H,8-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,14-16,31H,2-3,10-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,12-14,29H,10-11H2,1-3H3,(H,30,35)(H2,31,32,37);4-11,13,27H,12H2,1-3H3,(H2,28,29,33);3-11,26H,1-2H3,(H2,27,28,32);3-11,25H,1-2H3,(H2,26,27,30);1-10H,(H,24,25)(H2,26,27,30);1-10H,(H2,25,26,29)
InChIKeyFECDCLHJLOBHKQ-UHFFFAOYSA-N
XLogP37.12
TPSA1061.84 Ų
H-Bond Donors26
H-Bond Acceptors69
Rotatable Bonds54
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004830.15
LogP ≤ 537.12
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1069

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (CID 158004251) is 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is FECDCLHJLOBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O6S2.C28H28Cl2N6O5S2.C26H26Cl2N6O5S2.C24H23Cl2N5O4S2.C23H18Cl2N4O6S2.C22H18Cl2N4O6S3.C21H13Cl2N5O4S2.C21H12Cl2N4O4S3/c1-31-18-4-7-20-21(14-18)22(26(37)32-8-9-35-10-12-42-13-11-35)16-36(27(20)38)19-5-2-17(3-6-19)33-28(39)34-44(40,41)24-15-23(29)25(30)43-24;1-31-18-6-9-20-21(14-18)22(26(37)32-10-13-35-11-2-3-12-35)16-36(27(20)38)19-7-4-17(5-8-19)33-28(39)34-43(40,41)24-15-23(29)25(30)42-24;1-29-16-6-9-18-19(12-16)20(24(35)30-10-11-33(2)3)14-34(25(18)36)17-7-4-15(5-8-17)31-26(37)32-41(38,39)22-13-21(27)23(28)40-22;1-27-16-6-9-18-19(10-16)14(12-30(2)3)13-31(23(18)32)17-7-4-15(5-8-17)28-24(33)29-37(34,35)21-11-20(25)22(26)36-21;1-26-13-5-8-15-16(9-13)17(22(31)35-2)11-29(21(15)30)14-6-3-12(4-7-14)27-23(32)28-37(33,34)19-10-18(24)20(25)36-19;1-25-13-5-8-15-16(9-13)18(36(2,31)32)11-28(21(15)29)14-6-3-12(4-7-14)26-22(30)27-37(33,34)19-10-17(23)20(24)35-19;22-15-9-18(33-19(15)23)34(31,32)27-21(30)26-12-1-3-13(4-2-12)28-6-5-11-7-16-17(25-10-24-16)8-14(11)20(28)29;22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h2-7,14-16,31H,8-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,14-16,31H,2-3,10-13H2,1H3,(H,32,37)(H2,33,34,39);4-9,12-14,29H,10-11H2,1-3H3,(H,30,35)(H2,31,32,37);4-11,13,27H,12H2,1-3H3,(H2,28,29,33);3-11,26H,1-2H3,(H2,27,28,32);3-11,25H,1-2H3,(H2,26,27,30);1-10H,(H,24,25)(H2,26,27,30);1-10H,(H2,25,26,29).
What are the key properties of 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 4830.15 g/mol, XLogP of 37.12, 54 rotatable bonds, 26 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea;methyl 2-[4-[(4,5-dichlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 158004251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).