[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate

C121H121B4Br3N4O27S14 — CID 159972102

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2C=O)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C(C)O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C=O.CSc1sc(C(=O)O)cc1-c1cccc2c1C(C)OB2O
InChIInChI=1S/C32H37BN2O6S2.C27H29BN2O4S2.C14H13BO4S2.C14H11BrO3S2.C14H13BrO3S2.C13H9BrO3S2.C7H9BO4S2/c1-19-27-21(7-6-8-24(27)33(38)41-19)22-16-26(43-29(22)42-5)28(36)35-13-11-32(12-14-35)18-39-25-10-9-20(15-23(25)32)17-34-30(37)40-31(2,3)4;1-16-24-18(4-3-5-21(24)28(32)34-16)19-13-23(36-26(19)35-2)25(31)30-10-8-27(9-11-30)15-33-22-7-6-17(14-29)12-20(22)27;1-7-12-8(4-3-5-10(12)15(18)19-7)9-6-11(13(16)17)21-14(9)20-2;1-18-13(17)12-6-9(14(19-2)20-12)8-4-3-5-11(15)10(8)7-16;1-7(16)12-8(4-3-5-10(12)15)9-6-11(13(17)18)20-14(9)19-2;1-18-13-8(5-11(19-13)12(16)17)7-3-2-4-10(14)9(7)6-15;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,19,38H,11-14,17-18H2,1-5H3,(H,34,37);3-7,12-13,16,32H,8-11,14-15,29H2,1-2H3;3-7,18H,1-2H3,(H,16,17);3-7H,1-2H3;3-7,16H,1-2H3,(H,17,18);2-6H,1H3,(H,16,17);3,10-11H,1-2H3
InChIKeyOERHKYBWMWSFPV-UHFFFAOYSA-N
MW2795.20 g/mol
LogP25.56
Rot. Bonds27

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 159972102) has the molecular formula C121H121B4Br3N4O27S14 and a molecular weight of 2795.20 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate
PubChem CID159972102
Molecular FormulaC121H121B4Br3N4O27S14
Molecular Weight2795.20 g/mol
Exact Mass2790.22
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2C=O)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C(C)O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C=O.CSc1sc(C(=O)O)cc1-c1cccc2c1C(C)OB2O
InChIInChI=1S/C32H37BN2O6S2.C27H29BN2O4S2.C14H13BO4S2.C14H11BrO3S2.C14H13BrO3S2.C13H9BrO3S2.C7H9BO4S2/c1-19-27-21(7-6-8-24(27)33(38)41-19)22-16-26(43-29(22)42-5)28(36)35-13-11-32(12-14-35)18-39-25-10-9-20(15-23(25)32)17-34-30(37)40-31(2,3)4;1-16-24-18(4-3-5-21(24)28(32)34-16)19-13-23(36-26(19)35-2)25(31)30-10-8-27(9-11-30)15-33-22-7-6-17(14-29)12-20(22)27;1-7-12-8(4-3-5-10(12)15(18)19-7)9-6-11(13(16)17)21-14(9)20-2;1-18-13(17)12-6-9(14(19-2)20-12)8-4-3-5-11(15)10(8)7-16;1-7(16)12-8(4-3-5-10(12)15)9-6-11(13(17)18)20-14(9)19-2;1-18-13-8(5-11(19-13)12(16)17)7-3-2-4-10(14)9(7)6-15;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,19,38H,11-14,17-18H2,1-5H3,(H,34,37);3-7,12-13,16,32H,8-11,14-15,29H2,1-2H3;3-7,18H,1-2H3,(H,16,17);3-7H,1-2H3;3-7,16H,1-2H3,(H,17,18);2-6H,1H3,(H,16,17);3,10-11H,1-2H3
InChIKeyOERHKYBWMWSFPV-UHFFFAOYSA-N
XLogP25.56
TPSA471.14 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds27
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002795.20
LogP ≤ 525.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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
2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid
CID 123626798
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 67280239
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone
CID 123979969
[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
CID 90368347
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 53245740
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
CID 67279577
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
CID 67279501
tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
CID 160655837
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone
CID 90213573

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate (CID 159972102) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2cccc(Br)c2C=O)c(SC)s1.COC(=O)c1cc(B(O)O)c(SC)s1.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CNC(=O)OC(C)(C)C)cc23)cc1-c1cccc2c1C(C)OB2O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C(C)O.CSc1sc(C(=O)O)cc1-c1cccc(Br)c1C=O.CSc1sc(C(=O)O)cc1-c1cccc2c1C(C)OB2O.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is OERHKYBWMWSFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BN2O6S2.C27H29BN2O4S2.C14H13BO4S2.C14H11BrO3S2.C14H13BrO3S2.C13H9BrO3S2.C7H9BO4S2/c1-19-27-21(7-6-8-24(27)33(38)41-19)22-16-26(43-29(22)42-5)28(36)35-13-11-32(12-14-35)18-39-25-10-9-20(15-23(25)32)17-34-30(37)40-31(2,3)4;1-16-24-18(4-3-5-21(24)28(32)34-16)19-13-23(36-26(19)35-2)25(31)30-10-8-27(9-11-30)15-33-22-7-6-17(14-29)12-20(22)27;1-7-12-8(4-3-5-10(12)15(18)19-7)9-6-11(13(16)17)21-14(9)20-2;1-18-13(17)12-6-9(14(19-2)20-12)8-4-3-5-11(15)10(8)7-16;1-7(16)12-8(4-3-5-10(12)15)9-6-11(13(17)18)20-14(9)19-2;1-18-13-8(5-11(19-13)12(16)17)7-3-2-4-10(14)9(7)6-15;1-12-6(9)5-3-4(8(10)11)7(13-2)14-5/h6-10,15-16,19,38H,11-14,17-18H2,1-5H3,(H,34,37);3-7,12-13,16,32H,8-11,14-15,29H2,1-2H3;3-7,18H,1-2H3,(H,16,17);3-7H,1-2H3;3-7,16H,1-2H3,(H,17,18);2-6H,1H3,(H,16,17);3,10-11H,1-2H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 2795.20 g/mol, XLogP of 25.56, 27 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone;4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid;4-[3-bromo-2-(1-hydroxyethyl)phenyl]-5-methylsulfanylthiophene-2-carboxylic acid;tert-butyl N-[[1'-[4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methyl]carbamate;4-(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophene-2-carboxylic acid;(5-methoxycarbonyl-2-methylsulfanylthiophen-3-yl)boronic acid;methyl 4-(3-bromo-2-formylphenyl)-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 159972102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).