dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride

C205H270Cl5K2N27O48S14 — CID 158668896

IUPACdipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride
SMILESCC(=O)[S-].CC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CO)CC1.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)Cl)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)O)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CSC(C)=O)CC1.CN.CNC1CCC(CO)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CO.O=S(Cl)Cl.[K+].[K+]
InChIInChI=1S/C32H37N3O7S2.C27H33N3O5S2.C26H34N4O6S2.C25H30ClN3O6S2.C25H31N3O7S2.C19H28N4O4S.C18H25N3O3.C10H9ClN2O2.C8H17NO.C7H7ClO2S.C4H9O.C2H4OS.CH5N.CH2O2.Cl2OS.2K/c1-5-41-32(36)29-20-33-31-28(18-19-35(31)43(37,38)26-14-6-22(2)7-15-26)30(29)34(4)25-12-10-24(11-13-25)21-42-44(39,40)27-16-8-23(3)9-17-27;1-5-35-27(32)24-16-28-26-23(14-15-30(26)37(33,34)22-12-6-18(2)7-13-22)25(24)29(4)21-10-8-20(9-11-21)17-36-19(3)31;1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28(3)19-9-7-18(8-10-19)16-36(26,31)32;1-4-35-25(29)22-15-26-24-21(13-14-28(24)37(33,34)20-11-5-17(2)6-12-20)23(22)27(3)19-9-7-18(8-10-19)16-36(30,31)32;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-3-24-18(23)15-10-20-17-14(8-9-19-17)16(15)21(2)13-6-4-12(11-22)5-7-13;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-9-8-4-2-7(6-10)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2,3)5;1-2(3)4;1-2;2-1-3;1-4(2)3;;/h6-9,14-20,24-25H,5,10-13,21H2,1-4H3;6-7,12-16,20-21H,5,8-11,17H2,1-4H3;6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3,(H,30,31,32);9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);8-10,12-13,22H,3-7,11H2,1-2H3,(H,19,20);3-5H,2H2,1H3,(H,12,13);7-10H,2-6H2,1H3;2-5H,1H3;1-3H3;1H3,(H,3,4);2H2,1H3;1H,(H,2,3);;;/q;;;;;;;;;;-1;;;;;2*+1/p-1
InChIKeyIDSAIIDFDBZSOE-UHFFFAOYSA-M
MW4584.96 g/mol
LogP26.40
Rot. Bonds60

About dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride

dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride (PubChem CID 158668896) has the molecular formula C205H270Cl5K2N27O48S14 and a molecular weight of 4584.96 g/mol. Its IUPAC name is dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride.

Molecular Properties

Compound Namedipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride
PubChem CID158668896
Molecular FormulaC205H270Cl5K2N27O48S14
Molecular Weight4584.96 g/mol
Exact Mass4578.33
IUPAC Namedipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride
SMILESCC(=O)[S-].CC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CO)CC1.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)Cl)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)O)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CSC(C)=O)CC1.CN.CNC1CCC(CO)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CO.O=S(Cl)Cl.[K+].[K+]
InChIInChI=1S/C32H37N3O7S2.C27H33N3O5S2.C26H34N4O6S2.C25H30ClN3O6S2.C25H31N3O7S2.C19H28N4O4S.C18H25N3O3.C10H9ClN2O2.C8H17NO.C7H7ClO2S.C4H9O.C2H4OS.CH5N.CH2O2.Cl2OS.2K/c1-5-41-32(36)29-20-33-31-28(18-19-35(31)43(37,38)26-14-6-22(2)7-15-26)30(29)34(4)25-12-10-24(11-13-25)21-42-44(39,40)27-16-8-23(3)9-17-27;1-5-35-27(32)24-16-28-26-23(14-15-30(26)37(33,34)22-12-6-18(2)7-13-22)25(24)29(4)21-10-8-20(9-11-21)17-36-19(3)31;1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28(3)19-9-7-18(8-10-19)16-36(26,31)32;1-4-35-25(29)22-15-26-24-21(13-14-28(24)37(33,34)20-11-5-17(2)6-12-20)23(22)27(3)19-9-7-18(8-10-19)16-36(30,31)32;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-3-24-18(23)15-10-20-17-14(8-9-19-17)16(15)21(2)13-6-4-12(11-22)5-7-13;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-9-8-4-2-7(6-10)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2,3)5;1-2(3)4;1-2;2-1-3;1-4(2)3;;/h6-9,14-20,24-25H,5,10-13,21H2,1-4H3;6-7,12-16,20-21H,5,8-11,17H2,1-4H3;6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3,(H,30,31,32);9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);8-10,12-13,22H,3-7,11H2,1-2H3,(H,19,20);3-5H,2H2,1H3,(H,12,13);7-10H,2-6H2,1H3;2-5H,1H3;1-3H3;1H3,(H,3,4);2H2,1H3;1H,(H,2,3);;;/q;;;;;;;;;;-1;;;;;2*+1/p-1
InChIKeyIDSAIIDFDBZSOE-UHFFFAOYSA-M
XLogP26.40
TPSA1027.36 Ų
H-Bond Donors11
H-Bond Acceptors70
Rotatable Bonds60
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004584.96
LogP ≤ 526.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1070

Analyze dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride?
The IUPAC name of dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride (CID 158668896) is dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride.
What is the SMILES notation for dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride?
The canonical SMILES for dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride is CC(=O)[S-].CC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CO)CC1.CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)Cl)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)O)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CSC(C)=O)CC1.CN.CNC1CCC(CO)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CO.O=S(Cl)Cl.[K+].[K+].
What is the InChIKey of dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride?
The InChIKey is IDSAIIDFDBZSOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N3O7S2.C27H33N3O5S2.C26H34N4O6S2.C25H30ClN3O6S2.C25H31N3O7S2.C19H28N4O4S.C18H25N3O3.C10H9ClN2O2.C8H17NO.C7H7ClO2S.C4H9O.C2H4OS.CH5N.CH2O2.Cl2OS.2K/c1-5-41-32(36)29-20-33-31-28(18-19-35(31)43(37,38)26-14-6-22(2)7-15-26)30(29)34(4)25-12-10-24(11-13-25)21-42-44(39,40)27-16-8-23(3)9-17-27;1-5-35-27(32)24-16-28-26-23(14-15-30(26)37(33,34)22-12-6-18(2)7-13-22)25(24)29(4)21-10-8-20(9-11-21)17-36-19(3)31;1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28(3)19-9-7-18(8-10-19)16-36(26,31)32;1-4-35-25(29)22-15-26-24-21(13-14-28(24)37(33,34)20-11-5-17(2)6-12-20)23(22)27(3)19-9-7-18(8-10-19)16-36(30,31)32;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-3-24-18(23)15-10-20-17-14(8-9-19-17)16(15)21(2)13-6-4-12(11-22)5-7-13;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-9-8-4-2-7(6-10)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;1-4(2,3)5;1-2(3)4;1-2;2-1-3;1-4(2)3;;/h6-9,14-20,24-25H,5,10-13,21H2,1-4H3;6-7,12-16,20-21H,5,8-11,17H2,1-4H3;6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3;5-6,11-15,18-19H,4,7-10,16H2,1-3H3,(H,30,31,32);9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);8-10,12-13,22H,3-7,11H2,1-2H3,(H,19,20);3-5H,2H2,1H3,(H,12,13);7-10H,2-6H2,1H3;2-5H,1H3;1-3H3;1H3,(H,3,4);2H2,1H3;1H,(H,2,3);;;/q;;;;;;;;;;-1;;;;;2*+1/p-1.
What are the key properties of dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride?
dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride has a molecular weight of 4584.96 g/mol, XLogP of 26.40, 60 rotatable bonds, 11 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(chlorosulfonylmethyl)cyclohexyl]-methylamino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;methanamine;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride;2-methylpropan-2-olate;thionyl dichloride is sourced from PubChem (CID 158668896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).