2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C141H82Cl5F6N11O29S7 — CID 161247084

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 161247084) has the molecular formula C141H82Cl5F6N11O29S7 and a molecular weight of 2909.98 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 161247084
• Molecular Formula: C141H82Cl5F6N11O29S7
• Molecular Weight: 2909.98 g/mol
• Exact Mass: 2905.17
• IUPAC Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: COc1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1Cl.Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1F.Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc12.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(F)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1Cl
• InChI: InChI=1S/C21H11ClN2O4S.C21H14ClNO5S.2C20H11ClFNO4S.C20H13ClN2O4S.C20H13FN2O4S.C19H9F3N2O4S/c1-23-15-8-11(6-7-13(15)22)12-10-29-18(19(12)21(26)27)9-16(25)20-24-14-4-2-3-5-17(14)28-20;1-27-17-8-11(6-7-13(17)22)12-10-29-18(19(12)21(25)26)9-15(24)20-23-14-4-2-3-5-16(14)28-20;21-12-6-5-10(7-13(12)22)11-9-28-17(18(11)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;21-10-5-6-11(13(22)7-10)12-9-28-17(18(12)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;1-10-3-2-4-14-16(10)27-18(22-14)17(24)23-19-15(20(25)26)13(9-28-19)11-5-7-12(21)8-6-11;1-10-6-7-11(8-13(10)21)12-9-28-19(16(12)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18;20-10-6-5-8(14(21)15(10)22)9-7-29-18(13(9)19(26)27)24-16(25)17-23-11-3-1-2-4-12(11)28-17/h2-8,10H,9H2,(H,26,27);2-8,10H,9H2,1H3,(H,25,26);2*1-7,9H,8H2,(H,25,26);2*2-9H,1H3,(H,23,24)(H,25,26);1-7H,(H,24,25)(H,26,27)
• InChIKey: VATXBPZZULFUSH-UHFFFAOYSA-N
• XLogP: 37.52
• TPSA: 612.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2909.98
LogP ≤ 5	37.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 161247084) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1Cl.Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)cc1F.Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc12.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(F)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1Cl.

What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is VATXBPZZULFUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O4S.C21H14ClNO5S.2C20H11ClFNO4S.C20H13ClN2O4S.C20H13FN2O4S.C19H9F3N2O4S/c1-23-15-8-11(6-7-13(15)22)12-10-29-18(19(12)21(26)27)9-16(25)20-24-14-4-2-3-5-17(14)28-20;1-27-17-8-11(6-7-13(17)22)12-10-29-18(19(12)21(25)26)9-15(24)20-23-14-4-2-3-5-16(14)28-20;21-12-6-5-10(7-13(12)22)11-9-28-17(18(11)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;21-10-5-6-11(13(22)7-10)12-9-28-17(18(12)20(25)26)8-15(24)19-23-14-3-1-2-4-16(14)27-19;1-10-3-2-4-14-16(10)27-18(22-14)17(24)23-19-15(20(25)26)13(9-28-19)11-5-7-12(21)8-6-11;1-10-6-7-11(8-13(10)21)12-9-28-19(16(12)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18;20-10-6-5-8(14(21)15(10)22)9-7-29-18(13(9)19(26)27)24-16(25)17-23-11-3-1-2-4-12(11)28-17/h2-8,10H,9H2,(H,26,27);2-8,10H,9H2,1H3,(H,25,26);2*1-7,9H,8H2,(H,25,26);2*2-9H,1H3,(H,23,24)(H,25,26);1-7H,(H,24,25)(H,26,27).

What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2909.98 g/mol, XLogP of 37.52, 33 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 161247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).