2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C171H113ClF14N12O35S8 — CID 158417980

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1.CN(C)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1CO.Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C23H17FN2O5S.C22H14F3NO5S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C21H16N2O5S.C19H10ClFN2O4S/c1-26(2)22(28)12-7-8-13(15(24)9-12)14-11-32-19(20(14)23(29)30)10-17(27)21-25-16-5-3-4-6-18(16)31-21;1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-24(2)14-9-7-13(8-10-14)15-12-29-19(20(15)22(26)27)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-7-10(21(23,24)25)5-6-11(13)12-9-31-17(18(12)20(28)29)8-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;1-11-6-7-12(8-13(11)9-24)14-10-29-20(17(14)21(26)27)23-18(25)19-22-15-4-2-3-5-16(15)28-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h3-9,11H,10H2,1-2H3,(H,29,30);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-7,9H,8H2,(H,28,29);1-8,10H,9H2,(H,27,28);2-8,10,24H,9H2,1H3,(H,23,25)(H,26,27);1-8H,(H,23,24)(H,25,26)
InChIKeyHADFJYNURLIJRO-UHFFFAOYSA-N
MW3453.79 g/mol
LogP41.69
Rot. Bonds42

About 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 158417980) has the molecular formula C171H113ClF14N12O35S8 and a molecular weight of 3453.79 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID158417980
Molecular FormulaC171H113ClF14N12O35S8
Molecular Weight3453.79 g/mol
Exact Mass3450.47
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1.CN(C)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1CO.Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1
InChIInChI=1S/C23H17FN2O5S.C22H14F3NO5S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C21H16N2O5S.C19H10ClFN2O4S/c1-26(2)22(28)12-7-8-13(15(24)9-12)14-11-32-19(20(14)23(29)30)10-17(27)21-25-16-5-3-4-6-18(16)31-21;1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-24(2)14-9-7-13(8-10-14)15-12-29-19(20(15)22(26)27)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-7-10(21(23,24)25)5-6-11(13)12-9-31-17(18(12)20(28)29)8-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;1-11-6-7-12(8-13(11)9-24)14-10-29-20(17(14)21(26)27)23-18(25)19-22-15-4-2-3-5-16(15)28-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h3-9,11H,10H2,1-2H3,(H,29,30);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-7,9H,8H2,(H,28,29);1-8,10H,9H2,(H,27,28);2-8,10,24H,9H2,1H3,(H,23,25)(H,26,27);1-8H,(H,23,24)(H,25,26)
InChIKeyHADFJYNURLIJRO-UHFFFAOYSA-N
XLogP41.69
TPSA720.27 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds42
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003453.79
LogP ≤ 541.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 158417980) is 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is CN(C)C(=O)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1.CN(C)c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1.COc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1CO.Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2o1.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is HADFJYNURLIJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S.C22H14F3NO5S.C22H15F2NO4S.C22H18N2O4S.C21H11F4NO4S.C21H12F3NO4S.C21H16N2O5S.C19H10ClFN2O4S/c1-26(2)22(28)12-7-8-13(15(24)9-12)14-11-32-19(20(14)23(29)30)10-17(27)21-25-16-5-3-4-6-18(16)31-21;1-30-17-8-11(22(23,24)25)6-7-12(17)13-10-32-18(19(13)21(28)29)9-15(27)20-26-14-4-2-3-5-16(14)31-20;1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-24(2)14-9-7-13(8-10-14)15-12-29-19(20(15)22(26)27)11-17(25)21-23-16-5-3-4-6-18(16)28-21;22-13-7-10(21(23,24)25)5-6-11(13)12-9-31-17(18(12)20(28)29)8-15(27)19-26-14-3-1-2-4-16(14)30-19;22-21(23,24)12-7-5-11(6-8-12)13-10-30-17(18(13)20(27)28)9-15(26)19-25-14-3-1-2-4-16(14)29-19;1-11-6-7-12(8-13(11)9-24)14-10-29-20(17(14)21(26)27)23-18(25)19-22-15-4-2-3-5-16(15)28-19;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)23-16(24)17-22-13-3-1-2-12(21)15(13)27-17/h3-9,11H,10H2,1-2H3,(H,29,30);2-8,10H,9H2,1H3,(H,28,29);3-7,9H,8H2,1-2H3,(H,27,28);3-10,12H,11H2,1-2H3,(H,26,27);1-7,9H,8H2,(H,28,29);1-8,10H,9H2,(H,27,28);2-8,10,24H,9H2,1H3,(H,23,25)(H,26,27);1-8H,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 3453.79 g/mol, XLogP of 41.69, 42 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-[3-(hydroxymethyl)-4-methylphenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(dimethylcarbamoyl)-2-fluorophenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methoxy-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 158417980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).