4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

C111H74Cl3F4N15O18S13 — CID 160972939

About 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 160972939) has the molecular formula C111H74Cl3F4N15O18S13 and a molecular weight of 2505.12 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
• PubChem CID: 160972939
• Molecular Formula: C111H74Cl3F4N15O18S13
• Molecular Weight: 2505.12 g/mol
• Exact Mass: 2501.07
• IUPAC Name: 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3cc4c(C)nn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1csc2cnsc12
• InChI: InChI=1S/C21H16ClNO3S2.C20H17N3O3S2.2C18H11F2N3O3S2.C17H10ClN3O3S2.C17H9ClN2O3S3/c1-11-9-23(2)20-14(11)7-17(28-20)16(24)8-18-19(21(25)26)15(10-27-18)12-3-5-13(22)6-4-12;1-10-4-6-12(7-5-10)14-9-27-18(16(14)20(25)26)21-17(24)15-8-13-11(2)22-23(3)19(13)28-15;2*1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11;18-10-3-1-9(2-4-10)11-8-26-15(13(11)16(23)24)20-14(22)12-7-21-5-6-25-17(21)19-12;18-9-3-1-8(2-4-9)10-6-25-16(13(10)17(22)23)20-15(21)11-7-24-12-5-19-26-14(11)12/h3-7,9-10H,8H2,1-2H3,(H,25,26);4-9H,1-3H3,(H,21,24)(H,25,26);2*2-7H,1H3,(H,22,24)(H,25,26);1-8H,(H,20,22)(H,23,24);1-7H,(H,20,21)(H,22,23)
• InChIKey: SYMNCTUNZCJNMU-UHFFFAOYSA-N
• XLogP: 30.73
• TPSA: 473.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.12
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (CID 160972939) is 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4c(C)nn(C)c4s3)c2C(=O)O)cc1.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.Cc1cn(C)c2sc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)cc12.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cn2ccsc2n1.O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1csc2cnsc12.

What is the InChIKey of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?

The InChIKey is SYMNCTUNZCJNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S2.C20H17N3O3S2.2C18H11F2N3O3S2.C17H10ClN3O3S2.C17H9ClN2O3S3/c1-11-9-23(2)20-14(11)7-17(28-20)16(24)8-18-19(21(25)26)15(10-27-18)12-3-5-13(22)6-4-12;1-10-4-6-12(7-5-10)14-9-27-18(16(14)20(25)26)21-17(24)15-8-13-11(2)22-23(3)19(13)28-15;2*1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11;18-10-3-1-9(2-4-10)11-8-26-15(13(11)16(23)24)20-14(22)12-7-21-5-6-25-17(21)19-12;18-9-3-1-8(2-4-9)10-6-25-16(13(10)17(22)23)20-15(21)11-7-24-12-5-19-26-14(11)12/h3-7,9-10H,8H2,1-2H3,(H,25,26);4-9H,1-3H3,(H,21,24)(H,25,26);2*2-7H,1H3,(H,22,24)(H,25,26);1-8H,(H,20,22)(H,23,24);1-7H,(H,20,21)(H,22,23).

What are the key properties of 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?

4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 2505.12 g/mol, XLogP of 30.73, 25 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[2-(4,6-dimethylthieno[2,3-b]pyrrol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-(thieno[2,3-d][1,2]thiazole-6-carbonylamino)thiophene-3-carboxylic acid;bis(4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid);2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 160972939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).