5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C217H170F5N31O9S14 — CID 164984154

IUPAC5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCCN1C(=O)/C(=N/c2ccc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc23)SC1=S.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=N/c1cnc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12
InChIInChI=1S/C41H36N4O2S2.C40H35N5O2S2.C37H28F3N5O2S2.C36H27F2N5O2S2.C33H25N5OS4.C30H19N7S2/c1-23-11-15-27(16-12-23)45(28-17-13-24(2)14-18-28)41-30-10-6-5-9-29(30)40(48-41)31-19-20-34(37-35(31)43-49-44-37)42-36-32-21-25-7-3-4-8-26(25)22-33(32)38(46)39(36)47;1-22-11-15-26(16-12-22)45(27-17-13-23(2)14-18-27)40-29-10-6-5-9-28(29)39(48-40)36-35-34(43-49-44-35)32(21-41-36)42-33-30-19-24-7-3-4-8-25(24)20-31(30)37(46)38(33)47;1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47;1-18-7-11-20(12-8-18)43(21-13-9-19(2)10-14-21)36-23-6-4-3-5-22(23)35(46-36)31-30-29(41-47-42-30)28(17-39-31)40-32-33(44)24-15-26(37)27(38)16-25(24)34(32)45;1-4-37-31(39)30(42-33(37)40)34-26-18-17-25(27-28(26)36-43-35-27)29-23-7-5-6-8-24(23)32(41-29)38(21-13-9-19(2)10-14-21)22-15-11-20(3)12-16-22;1-18-8-12-20(13-9-18)37(21-14-10-19(2)11-15-21)30-23-7-5-4-6-22(23)29(38-30)28-27-26(35-39-36-27)24(17-33-28)34-25(16-31)32-3/h5-6,9-20,25-26,32-33H,3-4,7-8,21-22H2,1-2H3;5-6,9-18,21,24-25,30-31H,3-4,7-8,19-20H2,1-2H3;3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,24-27H,15-16H2,1-2H3;5-18H,4H2,1-3H3;4-15,17H,1-2H3/b42-36-;42-33-;42-29-;;34-30-;34-25+
InChIKeyCYESZQPVYGMQOT-FQZQYWCGSA-N
MW3899.88 g/mol
LogP57.78
Rot. Bonds31

About 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164984154) has the molecular formula C217H170F5N31O9S14 and a molecular weight of 3899.88 g/mol. Its IUPAC name is 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164984154
Molecular FormulaC217H170F5N31O9S14
Molecular Weight3899.88 g/mol
Exact Mass3895.98
IUPAC Name5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCCN1C(=O)/C(=N/c2ccc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc23)SC1=S.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=N/c1cnc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12
InChIInChI=1S/C41H36N4O2S2.C40H35N5O2S2.C37H28F3N5O2S2.C36H27F2N5O2S2.C33H25N5OS4.C30H19N7S2/c1-23-11-15-27(16-12-23)45(28-17-13-24(2)14-18-28)41-30-10-6-5-9-29(30)40(48-41)31-19-20-34(37-35(31)43-49-44-37)42-36-32-21-25-7-3-4-8-26(25)22-33(32)38(46)39(36)47;1-22-11-15-26(16-12-22)45(27-17-13-23(2)14-18-27)40-29-10-6-5-9-28(29)39(48-40)36-35-34(43-49-44-35)32(21-41-36)42-33-30-19-24-7-3-4-8-25(24)20-31(30)37(46)38(33)47;1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47;1-18-7-11-20(12-8-18)43(21-13-9-19(2)10-14-21)36-23-6-4-3-5-22(23)35(46-36)31-30-29(41-47-42-30)28(17-39-31)40-32-33(44)24-15-26(37)27(38)16-25(24)34(32)45;1-4-37-31(39)30(42-33(37)40)34-26-18-17-25(27-28(26)36-43-35-27)29-23-7-5-6-8-24(23)32(41-29)38(21-13-9-19(2)10-14-21)22-15-11-20(3)12-16-22;1-18-8-12-20(13-9-18)37(21-14-10-19(2)11-15-21)30-23-7-5-4-6-22(23)29(38-30)28-27-26(35-39-36-27)24(17-33-28)34-25(16-31)32-3/h5-6,9-20,25-26,32-33H,3-4,7-8,21-22H2,1-2H3;5-6,9-18,21,24-25,30-31H,3-4,7-8,19-20H2,1-2H3;3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,24-27H,15-16H2,1-2H3;5-18H,4H2,1-3H3;4-15,17H,1-2H3/b42-36-;42-33-;42-29-;;34-30-;34-25+
InChIKeyCYESZQPVYGMQOT-FQZQYWCGSA-N
XLogP57.78
TPSA484.86 Ų
H-Bond Donors
H-Bond Acceptors52
Rotatable Bonds31
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003899.88
LogP ≤ 557.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1052

Analyze 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164984154) is 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is CCN1C(=O)/C(=N/c2ccc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc23)SC1=S.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ccc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=N/c1cnc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.
What is the InChIKey of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is CYESZQPVYGMQOT-FQZQYWCGSA-N. The full InChI is InChI=1S/C41H36N4O2S2.C40H35N5O2S2.C37H28F3N5O2S2.C36H27F2N5O2S2.C33H25N5OS4.C30H19N7S2/c1-23-11-15-27(16-12-23)45(28-17-13-24(2)14-18-28)41-30-10-6-5-9-29(30)40(48-41)31-19-20-34(37-35(31)43-49-44-37)42-36-32-21-25-7-3-4-8-26(25)22-33(32)38(46)39(36)47;1-22-11-15-26(16-12-22)45(27-17-13-23(2)14-18-27)40-29-10-6-5-9-28(29)39(48-40)36-35-34(43-49-44-35)32(21-41-36)42-33-30-19-24-7-3-4-8-25(24)20-31(30)37(46)38(33)47;1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47;1-18-7-11-20(12-8-18)43(21-13-9-19(2)10-14-21)36-23-6-4-3-5-22(23)35(46-36)31-30-29(41-47-42-30)28(17-39-31)40-32-33(44)24-15-26(37)27(38)16-25(24)34(32)45;1-4-37-31(39)30(42-33(37)40)34-26-18-17-25(27-28(26)36-43-35-27)29-23-7-5-6-8-24(23)32(41-29)38(21-13-9-19(2)10-14-21)22-15-11-20(3)12-16-22;1-18-8-12-20(13-9-18)37(21-14-10-19(2)11-15-21)30-23-7-5-4-6-22(23)29(38-30)28-27-26(35-39-36-27)24(17-33-28)34-25(16-31)32-3/h5-6,9-20,25-26,32-33H,3-4,7-8,21-22H2,1-2H3;5-6,9-18,21,24-25,30-31H,3-4,7-8,19-20H2,1-2H3;3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,24-27H,15-16H2,1-2H3;5-18H,4H2,1-3H3;4-15,17H,1-2H3/b42-36-;42-33-;42-29-;;34-30-;34-25+.
What are the key properties of 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 3899.88 g/mol, XLogP of 57.78, 31 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-ethyl-5-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide;1-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;1-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-2,3-dione;3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164984154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).