[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid

C104H112B4Br2N4O22S12 — CID 162195937

IUPAC[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid
SMILESCOC(=O)c1cc(-c2cccc(Br)c2C)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C
InChIInChI=1S/C31H37BN2O6S2.C26H29BN2O4S2.C14H13BrO2S2.C13H13BO4S2.C13H11BrO2S2.C7H9BO4S2/c1-19-21(7-6-8-24(19)32(37)38)22-16-26(42-28(22)41-5)27(35)34-13-11-31(12-14-34)18-39-25-10-9-20(15-23(25)31)17-33-29(36)40-30(2,3)4;1-16-18(4-3-5-21(16)27(31)32)19-13-23(35-25(19)34-2)24(30)29-10-8-26(9-11-29)15-33-22-7-6-17(14-28)12-20(22)26;1-8-9(5-4-6-11(8)15)10-7-12(13(16)17-2)19-14(10)18-3;1-7-8(4-3-5-10(7)14(17)18)9-6-11(12(15)16)20-13(9)19-2;1-7-8(4-3-5-10(7)14)9-6-11(12(15)16)18-13(9)17-2;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,37-38H,11-14,17-18H2,1-5H3,(H,33,36);3-7,12-13,31-32H,8-11,14-15,28H2,1-2H3;4-7H,1-3H3;3-6,17-18H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);3,10-11H,1-2H3
InChIKeyZQXYBVAAHJEKEJ-UHFFFAOYSA-N
MW2357.91 g/mol
LogP19.53
Rot. Bonds24

About [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid

[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid (PubChem CID 162195937) has the molecular formula C104H112B4Br2N4O22S12 and a molecular weight of 2357.91 g/mol. Its IUPAC name is [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid
PubChem CID162195937
Molecular FormulaC104H112B4Br2N4O22S12
Molecular Weight2357.91 g/mol
Exact Mass2354.32
IUPAC Name[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid
SMILESCOC(=O)c1cc(-c2cccc(Br)c2C)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C
InChIInChI=1S/C31H37BN2O6S2.C26H29BN2O4S2.C14H13BrO2S2.C13H13BO4S2.C13H11BrO2S2.C7H9BO4S2/c1-19-21(7-6-8-24(19)32(37)38)22-16-26(42-28(22)41-5)27(35)34-13-11-31(12-14-34)18-39-25-10-9-20(15-23(25)31)17-33-29(36)40-30(2,3)4;1-16-18(4-3-5-21(16)27(31)32)19-13-23(35-25(19)34-2)24(30)29-10-8-26(9-11-29)15-33-22-7-6-17(14-28)12-20(22)26;1-8-9(5-4-6-11(8)15)10-7-12(13(16)17-2)19-14(10)18-3;1-7-8(4-3-5-10(7)14(17)18)9-6-11(12(15)16)20-13(9)19-2;1-7-8(4-3-5-10(7)14)9-6-11(12(15)16)18-13(9)17-2;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,37-38H,11-14,17-18H2,1-5H3,(H,33,36);3-7,12-13,31-32H,8-11,14-15,28H2,1-2H3;4-7H,1-3H3;3-6,17-18H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);3,10-11H,1-2H3
InChIKeyZQXYBVAAHJEKEJ-UHFFFAOYSA-N
XLogP19.53
TPSA412.47 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002357.91
LogP ≤ 519.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid?
The IUPAC name of [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid (CID 162195937) is [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid?
The canonical SMILES for [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid is COC(=O)c1cc(-c2cccc(Br)c2C)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(B(O)O)c1C.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C.
What is the InChIKey of [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid?
The InChIKey is ZQXYBVAAHJEKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BN2O6S2.C26H29BN2O4S2.C14H13BrO2S2.C13H13BO4S2.C13H11BrO2S2.C7H9BO4S2/c1-19-21(7-6-8-24(19)32(37)38)22-16-26(42-28(22)41-5)27(35)34-13-11-31(12-14-34)18-39-25-10-9-20(15-23(25)31)17-33-29(36)40-30(2,3)4;1-16-18(4-3-5-21(16)27(31)32)19-13-23(35-25(19)34-2)24(30)29-10-8-26(9-11-29)15-33-22-7-6-17(14-28)12-20(22)26;1-8-9(5-4-6-11(8)15)10-7-12(13(16)17-2)19-14(10)18-3;1-7-8(4-3-5-10(7)14(17)18)9-6-11(12(15)16)20-13(9)19-2;1-7-8(4-3-5-10(7)14)9-6-11(12(15)16)18-13(9)17-2;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,37-38H,11-14,17-18H2,1-5H3,(H,33,36);3-7,12-13,31-32H,8-11,14-15,28H2,1-2H3;4-7H,1-3H3;3-6,17-18H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);3,10-11H,1-2H3.
What are the key properties of [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid?
[3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid has a molecular weight of 2357.91 g/mol, XLogP of 19.53, 24 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]-2-methylphenyl]boronic acid;4-(3-borono-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate;[2-methyl-3-[5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]phenyl]boronic acid is sourced from PubChem (CID 162195937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).