1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C178H138BrCl17F3N33O32S16 — CID 157254132

IUPAC1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Br.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20Cl2N4O4S2.C23H18Cl2N4O4S2.C23H20Cl2N4O4S2.C22H15Cl2F3N4O4S2.C22H17Cl2N5O4S2.C22H18Cl2N4O4S2.C21H15BrCl2N4O4S2.C21H15Cl3N4O4S2/c25-19-12-17(28-24(32)29-36(33,34)22-8-7-21(26)35-22)4-6-20(19)30-10-9-15-11-16(27-13-14-1-2-14)3-5-18(15)23(30)31;24-18-12-16(27-23(31)28-35(32,33)21-8-7-20(25)34-21)4-6-19(18)29-10-9-13-11-15(26-14-1-2-14)3-5-17(13)22(29)30;1-2-10-26-15-3-5-17-14(12-15)9-11-29(22(17)30)19-6-4-16(13-18(19)24)27-23(31)28-35(32,33)21-8-7-20(25)34-21;23-16-10-14(29-21(33)30-37(34,35)19-6-5-18(24)36-19)2-4-17(16)31-8-7-12-9-13(28-11-22(25,26)27)1-3-15(12)20(31)32;1-26-20(25)13-2-4-15-12(10-13)8-9-29(21(15)30)17-5-3-14(11-16(17)23)27-22(31)28-35(32,33)19-7-6-18(24)34-19;1-27(2)15-4-5-16-13(11-15)9-10-28(21(16)29)18-6-3-14(12-17(18)23)25-22(30)26-34(31,32)20-8-7-19(24)33-20;2*1-25-16-8-11-6-7-28(20(29)13(11)10-14(16)22)17-3-2-12(9-15(17)23)26-21(30)27-34(31,32)19-5-4-18(24)33-19/h3-12,14,27H,1-2,13H2,(H2,28,29,32);3-12,14,26H,1-2H2,(H2,27,28,31);3-9,11-13,26H,2,10H2,1H3,(H2,27,28,31);1-10,28H,11H2,(H2,29,30,33);2-11H,1H3,(H2,25,26)(H2,27,28,31);3-12H,1-2H3,(H2,25,26,30);2*2-10,25H,1H3,(H2,26,27,30)
InChIKeyAWRMBNOHXRIEBV-UHFFFAOYSA-N
MW4503.93 g/mol
LogP43.05
Rot. Bonds46

About 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 157254132) has the molecular formula C178H138BrCl17F3N33O32S16 and a molecular weight of 4503.93 g/mol. Its IUPAC name is 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID157254132
Molecular FormulaC178H138BrCl17F3N33O32S16
Molecular Weight4503.93 g/mol
Exact Mass4490.96
IUPAC Name1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Br.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H20Cl2N4O4S2.C23H18Cl2N4O4S2.C23H20Cl2N4O4S2.C22H15Cl2F3N4O4S2.C22H17Cl2N5O4S2.C22H18Cl2N4O4S2.C21H15BrCl2N4O4S2.C21H15Cl3N4O4S2/c25-19-12-17(28-24(32)29-36(33,34)22-8-7-21(26)35-22)4-6-20(19)30-10-9-15-11-16(27-13-14-1-2-14)3-5-18(15)23(30)31;24-18-12-16(27-23(31)28-35(32,33)21-8-7-20(25)34-21)4-6-19(18)29-10-9-13-11-15(26-14-1-2-14)3-5-17(13)22(29)30;1-2-10-26-15-3-5-17-14(12-15)9-11-29(22(17)30)19-6-4-16(13-18(19)24)27-23(31)28-35(32,33)21-8-7-20(25)34-21;23-16-10-14(29-21(33)30-37(34,35)19-6-5-18(24)36-19)2-4-17(16)31-8-7-12-9-13(28-11-22(25,26)27)1-3-15(12)20(31)32;1-26-20(25)13-2-4-15-12(10-13)8-9-29(21(15)30)17-5-3-14(11-16(17)23)27-22(31)28-35(32,33)19-7-6-18(24)34-19;1-27(2)15-4-5-16-13(11-15)9-10-28(21(16)29)18-6-3-14(12-17(18)23)25-22(30)26-34(31,32)20-8-7-19(24)33-20;2*1-25-16-8-11-6-7-28(20(29)13(11)10-14(16)22)17-3-2-12(9-15(17)23)26-21(30)27-34(31,32)19-5-4-18(24)33-19/h3-12,14,27H,1-2,13H2,(H2,28,29,32);3-12,14,26H,1-2H2,(H2,27,28,31);3-9,11-13,26H,2,10H2,1H3,(H2,27,28,31);1-10,28H,11H2,(H2,29,30,33);2-11H,1H3,(H2,25,26)(H2,27,28,31);3-12H,1-2H3,(H2,25,26,30);2*2-10,25H,1H3,(H2,26,27,30)
InChIKeyAWRMBNOHXRIEBV-UHFFFAOYSA-N
XLogP43.05
TPSA891.96 Ų
H-Bond Donors23
H-Bond Acceptors56
Rotatable Bonds46
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004503.93
LogP ≤ 543.05
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1056

Analyze 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 157254132) is 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Br.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC4CC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is AWRMBNOHXRIEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S2.C23H18Cl2N4O4S2.C23H20Cl2N4O4S2.C22H15Cl2F3N4O4S2.C22H17Cl2N5O4S2.C22H18Cl2N4O4S2.C21H15BrCl2N4O4S2.C21H15Cl3N4O4S2/c25-19-12-17(28-24(32)29-36(33,34)22-8-7-21(26)35-22)4-6-20(19)30-10-9-15-11-16(27-13-14-1-2-14)3-5-18(15)23(30)31;24-18-12-16(27-23(31)28-35(32,33)21-8-7-20(25)34-21)4-6-19(18)29-10-9-13-11-15(26-14-1-2-14)3-5-17(13)22(29)30;1-2-10-26-15-3-5-17-14(12-15)9-11-29(22(17)30)19-6-4-16(13-18(19)24)27-23(31)28-35(32,33)21-8-7-20(25)34-21;23-16-10-14(29-21(33)30-37(34,35)19-6-5-18(24)36-19)2-4-17(16)31-8-7-12-9-13(28-11-22(25,26)27)1-3-15(12)20(31)32;1-26-20(25)13-2-4-15-12(10-13)8-9-29(21(15)30)17-5-3-14(11-16(17)23)27-22(31)28-35(32,33)19-7-6-18(24)34-19;1-27(2)15-4-5-16-13(11-15)9-10-28(21(16)29)18-6-3-14(12-17(18)23)25-22(30)26-34(31,32)20-8-7-19(24)33-20;2*1-25-16-8-11-6-7-28(20(29)13(11)10-14(16)22)17-3-2-12(9-15(17)23)26-21(30)27-34(31,32)19-5-4-18(24)33-19/h3-12,14,27H,1-2,13H2,(H2,28,29,32);3-12,14,26H,1-2H2,(H2,27,28,31);3-9,11-13,26H,2,10H2,1H3,(H2,27,28,31);1-10,28H,11H2,(H2,29,30,33);2-11H,1H3,(H2,25,26)(H2,27,28,31);3-12H,1-2H3,(H2,25,26,30);2*2-10,25H,1H3,(H2,26,27,30).
What are the key properties of 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 4503.93 g/mol, XLogP of 43.05, 46 rotatable bonds, 23 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-bromo-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(cyclopropylmethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 157254132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).