5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C191H153F7N32O10S12 — CID 165076151

IUPAC5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12
InChIInChI=1S/C36H33N5O2S2.C33H26F3N5O2S2.2C32H25F2N5O2S2.C32H27N5O2S2.C26H17N7S2/c1-20-7-11-24(12-8-20)41(25-13-9-21(2)10-14-25)30-16-15-29(44-30)33-34-32(39-45-40-34)28(19-37-33)38-31-26-17-22-5-3-4-6-23(22)18-27(26)35(42)36(31)43;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)29-30-28(39-45-40-30)24(16-37-29)38-27-22-12-7-19(33(34,35)36)15-23(22)31(42)32(27)43;1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41;1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)28-29-27(37-43-38-29)24(15-35-28)36-30-31(40)20-13-22(33)23(34)14-21(20)32(30)41;1-18-7-11-20(12-8-18)37(21-13-9-19(2)10-14-21)26-16-15-25(40-26)24-17-33-32(28-27(24)35-41-36-28)34-29-30(38)22-5-3-4-6-23(22)31(29)39;1-16-4-8-18(9-5-16)33(19-10-6-17(2)7-11-19)23-13-12-21(34-23)20-15-29-26(30-22(14-27)28-3)25-24(20)31-35-32-25/h7-16,19,22-23,26-27H,3-6,17-18H2,1-2H3;3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3;3-12,15,18,21,23,26H,13-14H2,1-2H3;3-12,15,20-23H,13-14H2,1-2H3;7-17,22-23H,3-6H2,1-2H3;4-13,15H,1-2H3/b38-31-;38-27-;36-28-;;;30-22+
InChIKeyYBHYJCPZUDMNCK-RPFHXIOWSA-N
MW3574.33 g/mol
LogP48.64
Rot. Bonds30

About 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 165076151) has the molecular formula C191H153F7N32O10S12 and a molecular weight of 3574.33 g/mol. Its IUPAC name is 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 CID165076151
Molecular FormulaC191H153F7N32O10S12
Molecular Weight3574.33 g/mol
Exact Mass3570.90
IUPAC Name5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12
InChIInChI=1S/C36H33N5O2S2.C33H26F3N5O2S2.2C32H25F2N5O2S2.C32H27N5O2S2.C26H17N7S2/c1-20-7-11-24(12-8-20)41(25-13-9-21(2)10-14-25)30-16-15-29(44-30)33-34-32(39-45-40-34)28(19-37-33)38-31-26-17-22-5-3-4-6-23(22)18-27(26)35(42)36(31)43;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)29-30-28(39-45-40-30)24(16-37-29)38-27-22-12-7-19(33(34,35)36)15-23(22)31(42)32(27)43;1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41;1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)28-29-27(37-43-38-29)24(15-35-28)36-30-31(40)20-13-22(33)23(34)14-21(20)32(30)41;1-18-7-11-20(12-8-18)37(21-13-9-19(2)10-14-21)26-16-15-25(40-26)24-17-33-32(28-27(24)35-41-36-28)34-29-30(38)22-5-3-4-6-23(22)31(29)39;1-16-4-8-18(9-5-16)33(19-10-6-17(2)7-11-19)23-13-12-21(34-23)20-15-29-26(30-22(14-27)28-3)25-24(20)31-35-32-25/h7-16,19,22-23,26-27H,3-6,17-18H2,1-2H3;3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3;3-12,15,18,21,23,26H,13-14H2,1-2H3;3-12,15,20-23H,13-14H2,1-2H3;7-17,22-23H,3-6H2,1-2H3;4-13,15H,1-2H3/b38-31-;38-27-;36-28-;;;30-22+
InChIKeyYBHYJCPZUDMNCK-RPFHXIOWSA-N
XLogP48.64
TPSA524.47 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds30
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003574.33
LogP ≤ 548.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 165076151) is 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(/N=C4\C(=O)C(=O)C5CC6CCCCC6CC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ncc(N=C4C(=O)C5CC(F)C(F)CC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12.
What is the InChIKey of 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 YBHYJCPZUDMNCK-RPFHXIOWSA-N. The full InChI is InChI=1S/C36H33N5O2S2.C33H26F3N5O2S2.2C32H25F2N5O2S2.C32H27N5O2S2.C26H17N7S2/c1-20-7-11-24(12-8-20)41(25-13-9-21(2)10-14-25)30-16-15-29(44-30)33-34-32(39-45-40-34)28(19-37-33)38-31-26-17-22-5-3-4-6-23(22)18-27(26)35(42)36(31)43;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)29-30-28(39-45-40-30)24(16-37-29)38-27-22-12-7-19(33(34,35)36)15-23(22)31(42)32(27)43;1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41;1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)28-29-27(37-43-38-29)24(15-35-28)36-30-31(40)20-13-22(33)23(34)14-21(20)32(30)41;1-18-7-11-20(12-8-18)37(21-13-9-19(2)10-14-21)26-16-15-25(40-26)24-17-33-32(28-27(24)35-41-36-28)34-29-30(38)22-5-3-4-6-23(22)31(29)39;1-16-4-8-18(9-5-16)33(19-10-6-17(2)7-11-19)23-13-12-21(34-23)20-15-29-26(30-22(14-27)28-3)25-24(20)31-35-32-25/h7-16,19,22-23,26-27H,3-6,17-18H2,1-2H3;3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3;3-12,15,18,21,23,26H,13-14H2,1-2H3;3-12,15,20-23H,13-14H2,1-2H3;7-17,22-23H,3-6H2,1-2H3;4-13,15H,1-2H3/b38-31-;38-27-;36-28-;;;30-22+.
What are the key properties of 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 3574.33 g/mol, XLogP of 48.64, 30 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione;1-isocyano-N-[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;1-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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;2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 165076151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).