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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C222H164F5N43O10S16 — CID 164980332

IUPAC5,7-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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)s2)cc1.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=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1cc2c(cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12
InChIInChI=1S/C37H28N6O2S3.C33H26F3N5O2S2.C32H25F2N5O2S2.C32H27N5O2S2.C31H18N8S3.C31H23N7O2S2.C26H17N7S2/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(35-32(25)40-48-42-35)38-34-23-5-3-4-6-24(23)36(44)37(34)45;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)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;1-18-7-11-20(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;1-17-4-8-19(9-5-17)39(20-10-6-18(2)7-11-20)27-13-12-25(40-27)23-14-21-22(28-30(23)37-41-35-28)15-24(34-26(16-32)33-3)31-29(21)36-42-38-31;1-17-5-9-20(10-6-17)38(21-11-7-18(2)8-12-21)25-14-13-24(41-25)23-16-33-29(28-27(23)35-42-36-28)34-26-19(3)22(15-32)30(39)37(4)31(26)40;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/h7-18,23-24H,3-6H2,1-2H3;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;7-17,22-23H,3-6H2,1-2H3;4-15H,1-2H3;5-14,16H,1-4H3;4-13,15H,1-2H3/b38-34-;38-28-;36-28-;;2*34-26+;30-22+
InChIKeyYEIVBCDFKPETAA-GVBOXSORSA-N
MW4202.11 g/mol
LogP57.50
Rot. Bonds35

About 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164980332) has the molecular formula C222H164F5N43O10S16 and a molecular weight of 4202.11 g/mol. Its IUPAC name is 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name5,7-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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164980332
Molecular FormulaC222H164F5N43O10S16
Molecular Weight4202.11 g/mol
Exact Mass4197.91
IUPAC Name5,7-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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)s2)cc1.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=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1cc2c(cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12
InChIInChI=1S/C37H28N6O2S3.C33H26F3N5O2S2.C32H25F2N5O2S2.C32H27N5O2S2.C31H18N8S3.C31H23N7O2S2.C26H17N7S2/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(35-32(25)40-48-42-35)38-34-23-5-3-4-6-24(23)36(44)37(34)45;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)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;1-18-7-11-20(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;1-17-4-8-19(9-5-17)39(20-10-6-18(2)7-11-20)27-13-12-25(40-27)23-14-21-22(28-30(23)37-41-35-28)15-24(34-26(16-32)33-3)31-29(21)36-42-38-31;1-17-5-9-20(10-6-17)38(21-11-7-18(2)8-12-21)25-14-13-24(41-25)23-16-33-29(28-27(23)35-42-36-28)34-26-19(3)22(15-32)30(39)37(4)31(26)40;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/h7-18,23-24H,3-6H2,1-2H3;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;7-17,22-23H,3-6H2,1-2H3;4-15H,1-2H3;5-14,16H,1-4H3;4-13,15H,1-2H3/b38-34-;38-28-;36-28-;;2*34-26+;30-22+
InChIKeyYEIVBCDFKPETAA-GVBOXSORSA-N
XLogP57.50
TPSA659.70 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds35
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004202.11
LogP ≤ 557.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

Analyze 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione with MolForge

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What is the IUPAC name of 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164980332) is 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(/N=C5\C(=O)C(=O)C6CCCCC56)c5nsnc54)c4nsnc34)s2)cc1.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=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)s2)cc1.[C-]#[N+]/C(C#N)=N/c1cc2c(cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)s2)c2nsnc12.
What is the InChIKey of 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is YEIVBCDFKPETAA-GVBOXSORSA-N. The full InChI is InChI=1S/C37H28N6O2S3.C33H26F3N5O2S2.C32H25F2N5O2S2.C32H27N5O2S2.C31H18N8S3.C31H23N7O2S2.C26H17N7S2/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(35-32(25)40-48-42-35)38-34-23-5-3-4-6-24(23)36(44)37(34)45;1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)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;1-18-7-11-20(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;1-17-4-8-19(9-5-17)39(20-10-6-18(2)7-11-20)27-13-12-25(40-27)23-14-21-22(28-30(23)37-41-35-28)15-24(34-26(16-32)33-3)31-29(21)36-42-38-31;1-17-5-9-20(10-6-17)38(21-11-7-18(2)8-12-21)25-14-13-24(41-25)23-16-33-29(28-27(23)35-42-36-28)34-26-19(3)22(15-32)30(39)37(4)31(26)40;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/h7-18,23-24H,3-6H2,1-2H3;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;7-17,22-23H,3-6H2,1-2H3;4-15H,1-2H3;5-14,16H,1-4H3;4-13,15H,1-2H3/b38-34-;38-28-;36-28-;;2*34-26+;30-22+.
What are the key properties of 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 4202.11 g/mol, XLogP of 57.50, 35 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1,4-dimethyl-5-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;1-isocyano-N-[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide;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;3-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-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-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164980332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).