4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C142H119ClN32O14S9 — CID 158545626

IUPAC4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncc3c4sc(C(O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Cl)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(S(=O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Sc5ccccc5)nc4n(C)c3c2=O)c1.Cc1nc2c(s1)c1cn[nH]c(=O)c1n2C.Cn1ncc2c(Cn3ncc4c5sc(C(O)c6ccccc6)nc5n(C)c4c3=O)cccc21.Cn1ncc2c(Cn3ncc4c5sc(C6(c7ccccc7)CC6)nc5n(C)c4c3=O)cccc21
InChIInChI=1S/C26H22N6OS.C24H20N6O2S.C23H20N4O3S.C22H18N4O3S2.C22H18N4O2S2.C16H13ClN4O2S.C9H8N4OS/c1-30-21-19(22-23(30)29-25(34-22)26(11-12-26)17-8-4-3-5-9-17)14-28-32(24(21)33)15-16-7-6-10-20-18(16)13-27-31(20)2;1-28-19-17(21-22(28)27-23(33-21)20(31)14-7-4-3-5-8-14)12-26-30(24(19)32)13-15-9-6-10-18-16(15)11-25-29(18)2;1-26-18-17(12-24-27(23(18)29)13-14-7-6-10-16(11-14)30-2)20-21(26)25-22(31-20)19(28)15-8-4-3-5-9-15;1-25-18-17(12-23-26(21(18)27)13-14-7-6-8-15(11-14)29-2)19-20(25)24-22(30-19)31(28)16-9-4-3-5-10-16;1-25-18-17(19-20(25)24-22(30-19)29-16-9-4-3-5-10-16)12-23-26(21(18)27)13-14-7-6-8-15(11-14)28-2;1-20-12-11(13-14(20)19-16(17)24-13)7-18-21(15(12)22)8-9-4-3-5-10(6-9)23-2;1-4-11-8-7(15-4)5-3-10-12-9(14)6(5)13(8)2/h3-10,13-14H,11-12,15H2,1-2H3;3-12,20,31H,13H2,1-2H3;3-12,19,28H,13H2,1-2H3;3-12H,13H2,1-2H3;3-12H,13H2,1-2H3;3-7H,8H2,1-2H3;3H,1-2H3,(H,12,14)
InChIKeyHPBOTKOGFMFKLB-UHFFFAOYSA-N
MW2821.78 g/mol
LogP23.56
Rot. Bonds26

About 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 158545626) has the molecular formula C142H119ClN32O14S9 and a molecular weight of 2821.78 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID158545626
Molecular FormulaC142H119ClN32O14S9
Molecular Weight2821.78 g/mol
Exact Mass2818.68
IUPAC Name4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncc3c4sc(C(O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Cl)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(S(=O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Sc5ccccc5)nc4n(C)c3c2=O)c1.Cc1nc2c(s1)c1cn[nH]c(=O)c1n2C.Cn1ncc2c(Cn3ncc4c5sc(C(O)c6ccccc6)nc5n(C)c4c3=O)cccc21.Cn1ncc2c(Cn3ncc4c5sc(C6(c7ccccc7)CC6)nc5n(C)c4c3=O)cccc21
InChIInChI=1S/C26H22N6OS.C24H20N6O2S.C23H20N4O3S.C22H18N4O3S2.C22H18N4O2S2.C16H13ClN4O2S.C9H8N4OS/c1-30-21-19(22-23(30)29-25(34-22)26(11-12-26)17-8-4-3-5-9-17)14-28-32(24(21)33)15-16-7-6-10-20-18(16)13-27-31(20)2;1-28-19-17(21-22(28)27-23(33-21)20(31)14-7-4-3-5-8-14)12-26-30(24(19)32)13-15-9-6-10-18-16(15)11-25-29(18)2;1-26-18-17(12-24-27(23(18)29)13-14-7-6-10-16(11-14)30-2)20-21(26)25-22(31-20)19(28)15-8-4-3-5-9-15;1-25-18-17(12-23-26(21(18)27)13-14-7-6-8-15(11-14)29-2)19-20(25)24-22(30-19)31(28)16-9-4-3-5-10-16;1-25-18-17(19-20(25)24-22(30-19)29-16-9-4-3-5-10-16)12-23-26(21(18)27)13-14-7-6-8-15(11-14)28-2;1-20-12-11(13-14(20)19-16(17)24-13)7-18-21(15(12)22)8-9-4-3-5-10(6-9)23-2;1-4-11-8-7(15-4)5-3-10-12-9(14)6(5)13(8)2/h3-10,13-14H,11-12,15H2,1-2H3;3-12,20,31H,13H2,1-2H3;3-12,19,28H,13H2,1-2H3;3-12H,13H2,1-2H3;3-12H,13H2,1-2H3;3-7H,8H2,1-2H3;3H,1-2H3,(H,12,14)
InChIKeyHPBOTKOGFMFKLB-UHFFFAOYSA-N
XLogP23.56
TPSA509.92 Ų
H-Bond Donors3
H-Bond Acceptors53
Rotatable Bonds26
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.78
LogP ≤ 523.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1053

Analyze 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[benzenesulfonyl-(1-methylindazol-4-yl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159630931
4-benzyl-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;1,2-dibromoethane;10-(1H-indazol-4-ylmethyl)-7-methyl-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-(1-phenylcyclopropyl)-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158798043
4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157316579
10-[(3-methoxyphenyl)methyl]-7-methyl-4-[(R)-methylsulfinyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 93473084
4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158568827
4-bromo-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 44543602
7-methyl-4-methylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158693157
4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
CID 155660670
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
3-[(3-methoxyphenyl)methyl]-5,9-dimethylpyridazino[4,5-b]indol-4-one
CID 154681916
7-methyl-4-methylsulfanyl-10-[(3-methylsulfonylphenyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167539771
7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154588991

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 158545626) is 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1cccc(Cn2ncc3c4sc(C(O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Cl)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(S(=O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(Sc5ccccc5)nc4n(C)c3c2=O)c1.Cc1nc2c(s1)c1cn[nH]c(=O)c1n2C.Cn1ncc2c(Cn3ncc4c5sc(C(O)c6ccccc6)nc5n(C)c4c3=O)cccc21.Cn1ncc2c(Cn3ncc4c5sc(C6(c7ccccc7)CC6)nc5n(C)c4c3=O)cccc21.
What is the InChIKey of 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is HPBOTKOGFMFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS.C24H20N6O2S.C23H20N4O3S.C22H18N4O3S2.C22H18N4O2S2.C16H13ClN4O2S.C9H8N4OS/c1-30-21-19(22-23(30)29-25(34-22)26(11-12-26)17-8-4-3-5-9-17)14-28-32(24(21)33)15-16-7-6-10-20-18(16)13-27-31(20)2;1-28-19-17(21-22(28)27-23(33-21)20(31)14-7-4-3-5-8-14)12-26-30(24(19)32)13-15-9-6-10-18-16(15)11-25-29(18)2;1-26-18-17(12-24-27(23(18)29)13-14-7-6-10-16(11-14)30-2)20-21(26)25-22(31-20)19(28)15-8-4-3-5-9-15;1-25-18-17(12-23-26(21(18)27)13-14-7-6-8-15(11-14)29-2)19-20(25)24-22(30-19)31(28)16-9-4-3-5-10-16;1-25-18-17(19-20(25)24-22(30-19)29-16-9-4-3-5-10-16)12-23-26(21(18)27)13-14-7-6-8-15(11-14)28-2;1-20-12-11(13-14(20)19-16(17)24-13)7-18-21(15(12)22)8-9-4-3-5-10(6-9)23-2;1-4-11-8-7(15-4)5-3-10-12-9(14)6(5)13(8)2/h3-10,13-14H,11-12,15H2,1-2H3;3-12,20,31H,13H2,1-2H3;3-12,19,28H,13H2,1-2H3;3-12H,13H2,1-2H3;3-12H,13H2,1-2H3;3-7H,8H2,1-2H3;3H,1-2H3,(H,12,14).
What are the key properties of 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 2821.78 g/mol, XLogP of 23.56, 26 rotatable bonds, 3 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-chloro-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[hydroxy(phenyl)methyl]-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-[(3-methoxyphenyl)methyl]-7-methyl-4-phenylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(1-methylindazol-4-yl)methyl]-4-(1-phenylcyclopropyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 158545626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).