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

C210H149F5N36O8S13 — CID 165000986

IUPAC5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=C\c1cc2c(cc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12
InChIInChI=1S/C37H28F3N5O2S2.C36H27F2N5O2S2.C36H21N7S3.C36H29N5O2S2.C35H25N7O2S2.C30H19N7S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)34(48-36)28-18-41-35(31-29(28)43-49-44-31)42-30-24-16-11-21(37(38,39)40)17-27(24)32(46)33(30)47;1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45;1-20-8-12-24(13-9-20)43(25-14-10-21(2)11-15-25)36-27-7-5-4-6-26(27)35(44-36)30-18-29-28(33-34(30)42-46-41-33)17-22(16-23(19-37)38-3)31-32(29)40-45-39-31;1-20-11-15-22(16-12-20)41(23-17-13-21(2)14-18-23)36-27-10-6-5-9-26(27)34(44-36)28-19-37-35(30-29(28)39-45-40-30)38-31-32(42)24-7-3-4-8-25(24)33(31)43;1-19-9-13-22(14-10-19)42(23-15-11-20(2)12-16-23)35-25-8-6-5-7-24(25)31(45-35)27-18-37-32(30-29(27)39-46-40-30)38-28-21(3)26(17-36)33(43)41(4)34(28)44;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)28(38-30)24-17-33-29(34-25(16-31)32-3)27-26(24)35-39-36-27/h3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,20,25,27-28H,15-16H2,1-2H3;4-18H,1-2H3;5-6,9-19,24-25H,3-4,7-8H2,1-2H3;5-16,18H,1-4H3;4-15,17H,1-2H3/b42-30-;40-30-;23-16-;;38-28+;34-25+
InChIKeyWWNZWBOCKUDFSD-WRURQOLDSA-N
MW3816.61 g/mol
LogP55.04
Rot. Bonds30

About 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 165000986) has the molecular formula C210H149F5N36O8S13 and a molecular weight of 3816.61 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 CID165000986
Molecular FormulaC210H149F5N36O8S13
Molecular Weight3816.61 g/mol
Exact Mass3812.86
IUPAC Name5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=C\c1cc2c(cc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12
InChIInChI=1S/C37H28F3N5O2S2.C36H27F2N5O2S2.C36H21N7S3.C36H29N5O2S2.C35H25N7O2S2.C30H19N7S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)34(48-36)28-18-41-35(31-29(28)43-49-44-31)42-30-24-16-11-21(37(38,39)40)17-27(24)32(46)33(30)47;1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45;1-20-8-12-24(13-9-20)43(25-14-10-21(2)11-15-25)36-27-7-5-4-6-26(27)35(44-36)30-18-29-28(33-34(30)42-46-41-33)17-22(16-23(19-37)38-3)31-32(29)40-45-39-31;1-20-11-15-22(16-12-20)41(23-17-13-21(2)14-18-23)36-27-10-6-5-9-26(27)34(44-36)28-19-37-35(30-29(28)39-45-40-30)38-31-32(42)24-7-3-4-8-25(24)33(31)43;1-19-9-13-22(14-10-19)42(23-15-11-20(2)12-16-23)35-25-8-6-5-7-24(25)31(45-35)27-18-37-32(30-29(27)39-46-40-30)38-28-21(3)26(17-36)33(43)41(4)34(28)44;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)28(38-30)24-17-33-29(34-25(16-31)32-3)27-26(24)35-39-36-27/h3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,20,25,27-28H,15-16H2,1-2H3;4-18H,1-2H3;5-6,9-19,24-25H,3-4,7-8H2,1-2H3;5-16,18H,1-4H3;4-15,17H,1-2H3/b42-30-;40-30-;23-16-;;38-28+;34-25+
InChIKeyWWNZWBOCKUDFSD-WRURQOLDSA-N
XLogP55.04
TPSA546.04 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds30
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003816.61
LogP ≤ 555.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 165000986) is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)c3ccccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(N=C4C(=O)C5CCCCC5C4=O)c4nsnc34)c3ccccc23)cc1.[C-]#[N+]/C(C#N)=C\c1cc2c(cc(-c3sc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4ccccc34)c3nsnc32)c2nsnc12.[C-]#[N+]/C(C#N)=N/c1ncc(-c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)c2nsnc12.
What is the InChIKey of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 WWNZWBOCKUDFSD-WRURQOLDSA-N. The full InChI is InChI=1S/C37H28F3N5O2S2.C36H27F2N5O2S2.C36H21N7S3.C36H29N5O2S2.C35H25N7O2S2.C30H19N7S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)34(48-36)28-18-41-35(31-29(28)43-49-44-31)42-30-24-16-11-21(37(38,39)40)17-27(24)32(46)33(30)47;1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45;1-20-8-12-24(13-9-20)43(25-14-10-21(2)11-15-25)36-27-7-5-4-6-26(27)35(44-36)30-18-29-28(33-34(30)42-46-41-33)17-22(16-23(19-37)38-3)31-32(29)40-45-39-31;1-20-11-15-22(16-12-20)41(23-17-13-21(2)14-18-23)36-27-10-6-5-9-26(27)34(44-36)28-19-37-35(30-29(28)39-45-40-30)38-31-32(42)24-7-3-4-8-25(24)33(31)43;1-19-9-13-22(14-10-19)42(23-15-11-20(2)12-16-23)35-25-8-6-5-7-24(25)31(45-35)27-18-37-32(30-29(27)39-46-40-30)38-28-21(3)26(17-36)33(43)41(4)34(28)44;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)28(38-30)24-17-33-29(34-25(16-31)32-3)27-26(24)35-39-36-27/h3-10,12-15,18,21,24,27H,11,16-17H2,1-2H3;3-14,17,20,25,27-28H,15-16H2,1-2H3;4-18H,1-2H3;5-6,9-19,24-25H,3-4,7-8H2,1-2H3;5-16,18H,1-4H3;4-15,17H,1-2H3/b42-30-;40-30-;23-16-;;38-28+;34-25+.
What are the key properties of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 3816.61 g/mol, XLogP of 55.04, 30 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile;(Z)-2-isocyano-3-[10-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-5-yl]prop-2-enenitrile;1-isocyano-N-[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]methanimidoyl cyanide;2-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-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 165000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).