2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C160H193Br4F4N25O28S8 — CID 159539250

IUPAC2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.C#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1)C(C)C
InChIInChI=1S/C26H28N4O3.C22H27BrF2N4O4.C22H24F2N4O3.C20H25BrN4O3S2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C16H22N4O3/c1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-11(2)18(23-10-28-27-3)20(26)25-6-4-5-13(25)19-22-9-12(24-19)14-7-15-16(29-14)8-17(21)30-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4/h1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16,18H,4-6H2,1-3H3,(H,22,24);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,9-10,12-13H,6-8H2,2-4H3,(H,17,18)(H,19,22)/b;;;23-10+;;;;/t22-,23-;13-,17-,18-;17-,18-;13-,15?,16?,18-;11-,13?,14?;10-,13?,14?;11-,13?,15?;12-,13-/m00000000/s1
InChIKeyMDZIESARQNVATM-FZJJETQZSA-N
MW3566.59 g/mol
LogP30.16
Rot. Bonds39

About 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159539250) has the molecular formula C160H193Br4F4N25O28S8 and a molecular weight of 3566.59 g/mol. Its IUPAC name is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159539250
Molecular FormulaC160H193Br4F4N25O28S8
Molecular Weight3566.59 g/mol
Exact Mass3559.89
IUPAC Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.C#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1)C(C)C
InChIInChI=1S/C26H28N4O3.C22H27BrF2N4O4.C22H24F2N4O3.C20H25BrN4O3S2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C16H22N4O3/c1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-11(2)18(23-10-28-27-3)20(26)25-6-4-5-13(25)19-22-9-12(24-19)14-7-15-16(29-14)8-17(21)30-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4/h1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16,18H,4-6H2,1-3H3,(H,22,24);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,9-10,12-13H,6-8H2,2-4H3,(H,17,18)(H,19,22)/b;;;23-10+;;;;/t22-,23-;13-,17-,18-;17-,18-;13-,15?,16?,18-;11-,13?,14?;10-,13?,14?;11-,13?,15?;12-,13-/m00000000/s1
InChIKeyMDZIESARQNVATM-FZJJETQZSA-N
XLogP30.16
TPSA642.36 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds39
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003566.59
LogP ≤ 530.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Analyze 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159539250) is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.C#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1)C(C)C.
What is the InChIKey of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MDZIESARQNVATM-FZJJETQZSA-N. The full InChI is InChI=1S/C26H28N4O3.C22H27BrF2N4O4.C22H24F2N4O3.C20H25BrN4O3S2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C16H22N4O3/c1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-11(2)18(23-10-28-27-3)20(26)25-6-4-5-13(25)19-22-9-12(24-19)14-7-15-16(29-14)8-17(21)30-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4/h1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16,18H,4-6H2,1-3H3,(H,22,24);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,9-10,12-13H,6-8H2,2-4H3,(H,17,18)(H,19,22)/b;;;23-10+;;;;/t22-,23-;13-,17-,18-;17-,18-;13-,15?,16?,18-;11-,13?,14?;10-,13?,14?;11-,13?,15?;12-,13-/m00000000/s1.
What are the key properties of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3566.59 g/mol, XLogP of 30.16, 39 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159539250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).