1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide

C168H199B2Br5F6IN17O29S5Si — CID 158285760

IUPAC1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=C(CBr)C1=CC2SC=CC2S1.O=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1
InChIInChI=1S/C33H42BN3O5.C28H41BN4O5.C21H24BrN5O3.C20H24BrF2NO6.C20H33N3O3Si.C17H14BrF2NO3.C13H6BrF2I.C8H7BrOS2.C8H8OS2.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;9-4-5(10)7-3-8-6(12-7)1-2-11-8;1-5(9)7-4-8-6(11-7)2-3-10-8;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);4-7,12,15,18H,8-11H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6,14,21H,7-9H2;1-6H;1-3,6,8H,4H2;2-4,6,8H,1H3;/t27-,28-;18-,22-,23-;15-,16-,18-;12?,15-;17-;14-;;;;/m000000..../s1
InChIKeyGKTLWVSXOXKOLP-SIERMVGKSA-N
MW3770.99 g/mol
LogP33.97
Rot. Bonds39

About 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide

1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide (PubChem CID 158285760) has the molecular formula C168H199B2Br5F6IN17O29S5Si and a molecular weight of 3770.99 g/mol. Its IUPAC name is 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide.

Molecular Properties

Compound Name1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
PubChem CID158285760
Molecular FormulaC168H199B2Br5F6IN17O29S5Si
Molecular Weight3770.99 g/mol
Exact Mass3763.80
IUPAC Name1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=C(CBr)C1=CC2SC=CC2S1.O=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1
InChIInChI=1S/C33H42BN3O5.C28H41BN4O5.C21H24BrN5O3.C20H24BrF2NO6.C20H33N3O3Si.C17H14BrF2NO3.C13H6BrF2I.C8H7BrOS2.C8H8OS2.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;9-4-5(10)7-3-8-6(12-7)1-2-11-8;1-5(9)7-4-8-6(11-7)2-3-10-8;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);4-7,12,15,18H,8-11H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6,14,21H,7-9H2;1-6H;1-3,6,8H,4H2;2-4,6,8H,1H3;/t27-,28-;18-,22-,23-;15-,16-,18-;12?,15-;17-;14-;;;;/m000000..../s1
InChIKeyGKTLWVSXOXKOLP-SIERMVGKSA-N
XLogP33.97
TPSA549.33 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003770.99
LogP ≤ 533.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The IUPAC name of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide (CID 158285760) is 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide.
What is the SMILES notation for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The canonical SMILES for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide is C#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=C(CBr)C1=CC2SC=CC2S1.O=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1.
What is the InChIKey of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The InChIKey is GKTLWVSXOXKOLP-SIERMVGKSA-N. The full InChI is InChI=1S/C33H42BN3O5.C28H41BN4O5.C21H24BrN5O3.C20H24BrF2NO6.C20H33N3O3Si.C17H14BrF2NO3.C13H6BrF2I.C8H7BrOS2.C8H8OS2.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;9-4-5(10)7-3-8-6(12-7)1-2-11-8;1-5(9)7-4-8-6(11-7)2-3-10-8;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);4-7,12,15,18H,8-11H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6,14,21H,7-9H2;1-6H;1-3,6,8H,4H2;2-4,6,8H,1H3;/t27-,28-;18-,22-,23-;15-,16-,18-;12?,15-;17-;14-;;;;/m000000..../s1.
What are the key properties of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide has a molecular weight of 3770.99 g/mol, XLogP of 33.97, 39 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-bromoethanone;1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)ethanone;2-bromo-9,9-difluoro-7-iodofluorene;[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate;2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide is sourced from PubChem (CID 158285760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).