2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

C157H110BrCl3F3N15O30S14 — CID 159538904

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1cnsc1C(=O)Nc1scc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O.Cc1csc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n1.Cc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.Cn1nc(C(F)(F)F)cc1-c1csc(CC(=O)c2cc3ccccc3o2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)s2)c1C(=O)O)c1cc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)s2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H17Cl2N5O3S.C21H18N4O3S2.C20H13F3N2O4S.C20H15NO4S2.C20H14O4S2.C19H13NO4S2.C18H10BrNO4S2.C18H10ClNO4S2/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23;1-11-9-22-30-18(11)19(26)23-20-17(21(27)28)15(10-29-20)16-12(2)24-25(13(16)3)14-7-5-4-6-8-14;1-25-12(7-17(24-25)20(21,22)23)11-9-30-16(18(11)19(27)28)8-13(26)15-6-10-4-2-3-5-14(10)29-15;1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16;1-11-6-7-17(26-11)13-10-25-18(19(13)20(22)23)9-14(21)16-8-12-4-2-3-5-15(12)24-16;1-10-8-26-18(20-10)12-9-25-16(17(12)19(22)23)7-13(21)15-6-11-4-2-3-5-14(11)24-15;2*19-14-6-5-13(26-14)10-8-25-17(15(10)18(22)23)20-16(21)12-7-9-3-1-2-4-11(9)24-12/h4-9H,1-3H3,(H,25,29)(H,30,31);4-10H,1-3H3,(H,23,26)(H,27,28);2-7,9H,8H2,1H3,(H,27,28);3-7,9H,8H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,22,23);2-6,8-9H,7H2,1H3,(H,22,23);2*1-8H,(H,20,21)(H,22,23)
InChIKeyMDYGJYMENGWMOQ-UHFFFAOYSA-N
MW3378.88 g/mol
LogP43.00
Rot. Bonds38

About 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 159538904) has the molecular formula C157H110BrCl3F3N15O30S14 and a molecular weight of 3378.88 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID159538904
Molecular FormulaC157H110BrCl3F3N15O30S14
Molecular Weight3378.88 g/mol
Exact Mass3373.18
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1cnsc1C(=O)Nc1scc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O.Cc1csc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n1.Cc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.Cn1nc(C(F)(F)F)cc1-c1csc(CC(=O)c2cc3ccccc3o2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)s2)c1C(=O)O)c1cc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)s2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H17Cl2N5O3S.C21H18N4O3S2.C20H13F3N2O4S.C20H15NO4S2.C20H14O4S2.C19H13NO4S2.C18H10BrNO4S2.C18H10ClNO4S2/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23;1-11-9-22-30-18(11)19(26)23-20-17(21(27)28)15(10-29-20)16-12(2)24-25(13(16)3)14-7-5-4-6-8-14;1-25-12(7-17(24-25)20(21,22)23)11-9-30-16(18(11)19(27)28)8-13(26)15-6-10-4-2-3-5-14(10)29-15;1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16;1-11-6-7-17(26-11)13-10-25-18(19(13)20(22)23)9-14(21)16-8-12-4-2-3-5-15(12)24-16;1-10-8-26-18(20-10)12-9-25-16(17(12)19(22)23)7-13(21)15-6-11-4-2-3-5-14(11)24-15;2*19-14-6-5-13(26-14)10-8-25-17(15(10)18(22)23)20-16(21)12-7-9-3-1-2-4-11(9)24-12/h4-9H,1-3H3,(H,25,29)(H,30,31);4-10H,1-3H3,(H,23,26)(H,27,28);2-7,9H,8H2,1H3,(H,27,28);3-7,9H,8H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,22,23);2-6,8-9H,7H2,1H3,(H,22,23);2*1-8H,(H,20,21)(H,22,23)
InChIKeyMDYGJYMENGWMOQ-UHFFFAOYSA-N
XLogP43.00
TPSA671.87 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds38
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.88
LogP ≤ 543.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

4-(1-Benzofuran-2-carbonylamino)-2-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;4-(1-benzofuran-2-carbonylamino)-2-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(furan-3-yl)thiophene-3-carboxylic acid;4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[1-(4-chlorophenyl)pyrazol-4-yl]thiophene-3-carboxylic acid
CID 157283074
2-(1-Benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)pyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 157950464
4-(1-Benzofuran-2-carbonylamino)-2-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;4-(1-benzofuran-2-carbonylamino)-2-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;4-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[1-(4-chlorophenyl)pyrazol-4-yl]thiophene-3-carboxylic acid;2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 161503944
4-(4-Chlorophenyl)-2-[(4-cyclopropyl-1,3-thiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 161438462

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 159538904) is 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1cnsc1C(=O)Nc1scc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O.Cc1csc(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)n1.Cc1nc(C)c(-c2csc(CC(=O)c3cc4ccccc4o3)c2C(=O)O)s1.Cc1nn(-c2ccc(Cl)cc2)c(C)c1-c1csc(NC(=O)c2cnn(C)c2Cl)c1C(=O)O.Cn1nc(C(F)(F)F)cc1-c1csc(CC(=O)c2cc3ccccc3o2)c1C(=O)O.O=C(Nc1scc(-c2ccc(Br)s2)c1C(=O)O)c1cc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)s2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MDYGJYMENGWMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3S.C21H18N4O3S2.C20H13F3N2O4S.C20H15NO4S2.C20H14O4S2.C19H13NO4S2.C18H10BrNO4S2.C18H10ClNO4S2/c1-10-16(11(2)28(26-10)13-6-4-12(22)5-7-13)15-9-32-20(17(15)21(30)31)25-19(29)14-8-24-27(3)18(14)23;1-11-9-22-30-18(11)19(26)23-20-17(21(27)28)15(10-29-20)16-12(2)24-25(13(16)3)14-7-5-4-6-8-14;1-25-12(7-17(24-25)20(21,22)23)11-9-30-16(18(11)19(27)28)8-13(26)15-6-10-4-2-3-5-14(10)29-15;1-10-19(27-11(2)21-10)13-9-26-17(18(13)20(23)24)8-14(22)16-7-12-5-3-4-6-15(12)25-16;1-11-6-7-17(26-11)13-10-25-18(19(13)20(22)23)9-14(21)16-8-12-4-2-3-5-15(12)24-16;1-10-8-26-18(20-10)12-9-25-16(17(12)19(22)23)7-13(21)15-6-11-4-2-3-5-14(11)24-15;2*19-14-6-5-13(26-14)10-8-25-17(15(10)18(22)23)20-16(21)12-7-9-3-1-2-4-11(9)24-12/h4-9H,1-3H3,(H,25,29)(H,30,31);4-10H,1-3H3,(H,23,26)(H,27,28);2-7,9H,8H2,1H3,(H,27,28);3-7,9H,8H2,1-2H3,(H,23,24);2-8,10H,9H2,1H3,(H,22,23);2-6,8-9H,7H2,1H3,(H,22,23);2*1-8H,(H,20,21)(H,22,23).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 3378.88 g/mol, XLogP of 43.00, 38 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-(5-bromothiophen-2-yl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]thiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 159538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).