3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C111H51N37O4S4 — CID 157163182

IUPAC3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cc2c(c(-c3ncnc4oc5ncncc5c34)n1)c1ncncc1n2-c1ccc2sc3nccnc3c2c1.c1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1.c1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1.c1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1
InChIInChI=1S/3C28H13N9OS.C27H12N10OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20;1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14;1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22;1-2-18-14(21-27(39-18)32-6-5-31-21)7-13(1)37-16-3-4-30-24(20(16)22-17(37)9-29-10-33-22)23-19-15-8-28-11-35-25(15)38-26(19)36-12-34-23/h3*1-13H;1-12H
InChIKeyAMPKLQMBKNHTLC-UHFFFAOYSA-N
MW2095.15 g/mol
LogP22.91
Rot. Bonds8

About 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 157163182) has the molecular formula C111H51N37O4S4 and a molecular weight of 2095.15 g/mol. Its IUPAC name is 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID157163182
Molecular FormulaC111H51N37O4S4
Molecular Weight2095.15 g/mol
Exact Mass2093.38
IUPAC Name3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cc2c(c(-c3ncnc4oc5ncncc5c34)n1)c1ncncc1n2-c1ccc2sc3nccnc3c2c1.c1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1.c1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1.c1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1
InChIInChI=1S/3C28H13N9OS.C27H12N10OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20;1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14;1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22;1-2-18-14(21-27(39-18)32-6-5-31-21)7-13(1)37-16-3-4-30-24(20(16)22-17(37)9-29-10-33-22)23-19-15-8-28-11-35-25(15)38-26(19)36-12-34-23/h3*1-13H;1-12H
InChIKeyAMPKLQMBKNHTLC-UHFFFAOYSA-N
XLogP22.91
TPSA497.65 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds8
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.15
LogP ≤ 522.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Analyze 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

N,N-bis[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-phenylbenzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N,N-bis[3-[2-(2,6-dimethylphenyl)thieno[3,2-c]pyridin-4-yl]-5-phenylbenzene-2-id-1-yl]-2,4-dimethylpyridin-3-amine;N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-methylbenzene-2-id-1-yl]-N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-(trifluoromethyl)benzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-3-phenyl-N-(2-phenylphenyl)-5-[2-(4-phenylphenyl)furo[3,2-c]pyridin-4-yl]benzene-6-id-1-amine;tetrakis(platinum(2+))
CID 157550492
CID 158466648
CID 158466648
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160025166
6-[4-(1,1-difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methyl (E)-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]prop-2-enoate;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160204499
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160592384
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
2-Amino-5-[3-(furan-3-yl)phenyl]-3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(2-methylpyrimidin-5-yl)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-4-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-thiazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-(3-thiophen-3-ylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
CID 161609887
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91153354
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91229474
10-[8-(8-Oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
CID 118104827
2-Phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118506487

Frequently Asked Questions

What is the IUPAC name of 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 157163182) is 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1cc2c(c(-c3ncnc4oc5ncncc5c34)n1)c1ncncc1n2-c1ccc2sc3nccnc3c2c1.c1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1.c1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1.c1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1.
What is the InChIKey of 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is AMPKLQMBKNHTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H13N9OS.C27H12N10OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20;1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14;1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22;1-2-18-14(21-27(39-18)32-6-5-31-21)7-13(1)37-16-3-4-30-24(20(16)22-17(37)9-29-10-33-22)23-19-15-8-28-11-35-25(15)38-26(19)36-12-34-23/h3*1-13H;1-12H.
What are the key properties of 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 2095.15 g/mol, XLogP of 22.91, 8 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-([1]benzothiolo[2,3-b]pyrazin-8-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 157163182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).