tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid

C114H89BrCl4N14O19S7 — CID 159721859

About tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid

tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 159721859) has the molecular formula C114H89BrCl4N14O19S7 and a molecular weight of 2405.23 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
• PubChem CID: 159721859
• Molecular Formula: C114H89BrCl4N14O19S7
• Molecular Weight: 2405.23 g/mol
• Exact Mass: 2400.24
• IUPAC Name: tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2scc(NC(=O)c3cc(C)n(C)n3)c2C(=O)O)cc1.Cc1cnsc1C(=O)Nc1csc(-c2ccc(Br)cc2)c1C(=O)OC(C)(C)C.Cn1cnc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c1.Cn1nc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)cc1-c1ccccc1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccco1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1
• InChI: InChI=1S/C22H16ClN3O3S.C21H14ClN3O3S.C20H19BrN2O3S2.C18H17N3O3S.C17H11ClO4S.C16H12ClN3O3S/c1-26-18(13-5-3-2-4-6-13)11-16(25-26)21(27)24-17-12-30-20(19(17)22(28)29)14-7-9-15(23)10-8-14;22-15-8-6-13(7-9-15)19-18(21(27)28)17(12-29-19)24-20(26)14-10-23-25(11-14)16-4-2-1-3-5-16;1-11-9-22-28-16(11)18(24)23-14-10-27-17(12-5-7-13(21)8-6-12)15(14)19(25)26-20(2,3)4;1-10-4-6-12(7-5-10)16-15(18(23)24)14(9-25-16)19-17(22)13-8-11(2)21(3)20-13;18-12-5-3-10(4-6-12)16-15(17(20)21)11(9-23-16)8-13(19)14-2-1-7-22-14;1-20-6-11(18-8-20)15(21)19-12-7-24-14(13(12)16(22)23)9-2-4-10(17)5-3-9/h2-12H,1H3,(H,24,27)(H,28,29);1-12H,(H,24,26)(H,27,28);5-10H,1-4H3,(H,23,24);4-9H,1-3H3,(H,19,22)(H,23,24);1-7,9H,8H2,(H,20,21);2-8H,1H3,(H,19,21)(H,22,23)
• InChIKey: NADHDOVBDIXEBS-UHFFFAOYSA-N
• XLogP: 29.03
• TPSA: 472.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2405.23
LogP ≤ 5	29.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?

The IUPAC name of tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid (CID 159721859) is tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?

The canonical SMILES for tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3cc(C)n(C)n3)c2C(=O)O)cc1.Cc1cnsc1C(=O)Nc1csc(-c2ccc(Br)cc2)c1C(=O)OC(C)(C)C.Cn1cnc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c1.Cn1nc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)cc1-c1ccccc1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccco1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnn(-c2ccccc2)c1.

What is the InChIKey of tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?

The InChIKey is NADHDOVBDIXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S.C21H14ClN3O3S.C20H19BrN2O3S2.C18H17N3O3S.C17H11ClO4S.C16H12ClN3O3S/c1-26-18(13-5-3-2-4-6-13)11-16(25-26)21(27)24-17-12-30-20(19(17)22(28)29)14-7-9-15(23)10-8-14;22-15-8-6-13(7-9-15)19-18(21(27)28)17(12-29-19)24-20(26)14-10-23-25(11-14)16-4-2-1-3-5-16;1-11-9-22-28-16(11)18(24)23-14-10-27-17(12-5-7-13(21)8-6-12)15(14)19(25)26-20(2,3)4;1-10-4-6-12(7-5-10)16-15(18(23)24)14(9-25-16)19-17(22)13-8-11(2)21(3)20-13;18-12-5-3-10(4-6-12)16-15(17(20)21)11(9-23-16)8-13(19)14-2-1-7-22-14;1-20-6-11(18-8-20)15(21)19-12-7-24-14(13(12)16(22)23)9-2-4-10(17)5-3-9/h2-12H,1H3,(H,24,27)(H,28,29);1-12H,(H,24,26)(H,27,28);5-10H,1-4H3,(H,23,24);4-9H,1-3H3,(H,19,22)(H,23,24);1-7,9H,8H2,(H,20,21);2-8H,1H3,(H,19,21)(H,22,23).

What are the key properties of tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid?

tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 2405.23 g/mol, XLogP of 29.03, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-bromophenyl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylate;2-(4-chlorophenyl)-4-[2-(furan-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylic acid;4-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159721859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).