[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride

C225H253Cl10F5N18O38P2S10 — CID 159073196

IUPAC[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1.CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.CCOC(=O)C(C)(C)CP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1.Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cl.O=C(Oc1ccccc1C(=O)O)c1ccccc1O.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C35H52O5S2.C26H26Cl2N6O.C25H24F2N2O3.C24H38N3O6PS.C23H35NO2S.C21H12Cl4N2O3S.C20H10Cl3F3N2O2S3.C20H24O4.C14H10O5.C11H15N2O4PS.C6H6O3S.ClH/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37;1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21;1-9-31-20(28)23(5,6)14-34(30,27-24(7,8)21(29)32-10-2)18-12-11-16(33-18)19-17(13-15(3)4)35-22(25)26-19;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26;1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23;15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17;1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16;7-10(8,9)6-4-2-1-3-5-6;/h17-20,39H,15-16H2,1-14H3,(H,36,37);3-10,16H,2,11-15H2,1H3,(H2,29,35);5-12,14,28H,13H2,1-4H3;11-12,15H,9-10,13-14H2,1-8H3,(H2,25,26)(H,27,30);8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);1-11,27H;1-9,28H;5-9,12,21H,10-11H2,1-4H3,(H,22,23);1-8,15H,(H,16,17);3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16);1-5H,(H,7,8,9);1H
InChIKeyGDMLLVGGJWGSLL-UHFFFAOYSA-N
MW4649.73 g/mol
LogP57.60
Rot. Bonds61

About [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride

[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride (PubChem CID 159073196) has the molecular formula C225H253Cl10F5N18O38P2S10 and a molecular weight of 4649.73 g/mol. Its IUPAC name is [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride
PubChem CID159073196
Molecular FormulaC225H253Cl10F5N18O38P2S10
Molecular Weight4649.73 g/mol
Exact Mass4641.19
IUPAC Name[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1.CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.CCOC(=O)C(C)(C)CP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1.Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cl.O=C(Oc1ccccc1C(=O)O)c1ccccc1O.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C35H52O5S2.C26H26Cl2N6O.C25H24F2N2O3.C24H38N3O6PS.C23H35NO2S.C21H12Cl4N2O3S.C20H10Cl3F3N2O2S3.C20H24O4.C14H10O5.C11H15N2O4PS.C6H6O3S.ClH/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37;1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21;1-9-31-20(28)23(5,6)14-34(30,27-24(7,8)21(29)32-10-2)18-12-11-16(33-18)19-17(13-15(3)4)35-22(25)26-19;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26;1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23;15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17;1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16;7-10(8,9)6-4-2-1-3-5-6;/h17-20,39H,15-16H2,1-14H3,(H,36,37);3-10,16H,2,11-15H2,1H3,(H2,29,35);5-12,14,28H,13H2,1-4H3;11-12,15H,9-10,13-14H2,1-8H3,(H2,25,26)(H,27,30);8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);1-11,27H;1-9,28H;5-9,12,21H,10-11H2,1-4H3,(H,22,23);1-8,15H,(H,16,17);3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16);1-5H,(H,7,8,9);1H
InChIKeyGDMLLVGGJWGSLL-UHFFFAOYSA-N
XLogP57.60
TPSA857.97 Ų
H-Bond Donors17
H-Bond Acceptors50
Rotatable Bonds61
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004649.73
LogP ≤ 557.60
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1050

Analyze [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride?
The IUPAC name of [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride (CID 159073196) is [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride.
What is the SMILES notation for [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride?
The canonical SMILES for [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1.CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.CCOC(=O)C(C)(C)CP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1.Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cl.O=C(Oc1ccccc1C(=O)O)c1ccccc1O.O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl.O=S(=O)(O)c1ccccc1.
What is the InChIKey of [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride?
The InChIKey is GDMLLVGGJWGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5S2.C26H26Cl2N6O.C25H24F2N2O3.C24H38N3O6PS.C23H35NO2S.C21H12Cl4N2O3S.C20H10Cl3F3N2O2S3.C20H24O4.C14H10O5.C11H15N2O4PS.C6H6O3S.ClH/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37;1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21;1-9-31-20(28)23(5,6)14-34(30,27-24(7,8)21(29)32-10-2)18-12-11-16(33-18)19-17(13-15(3)4)35-22(25)26-19;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15;21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26;1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23;15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17;1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16;7-10(8,9)6-4-2-1-3-5-6;/h17-20,39H,15-16H2,1-14H3,(H,36,37);3-10,16H,2,11-15H2,1H3,(H2,29,35);5-12,14,28H,13H2,1-4H3;11-12,15H,9-10,13-14H2,1-8H3,(H2,25,26)(H,27,30);8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);1-11,27H;1-9,28H;5-9,12,21H,10-11H2,1-4H3,(H,22,23);1-8,15H,(H,16,17);3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16);1-5H,(H,7,8,9);1H.
What are the key properties of [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride?
[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride has a molecular weight of 4649.73 g/mol, XLogP of 57.60, 61 rotatable bonds, 17 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid;benzenesulfonic acid;2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide;ethyl 3-[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]-2,2-dimethylpropanoate;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-(2-hydroxybenzoyl)oxybenzoic acid;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid;propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;hydrochloride is sourced from PubChem (CID 159073196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).