2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C119H62Cl5F9N10O25S6 — CID 157101076

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 157101076) has the molecular formula C119H62Cl5F9N10O25S6 and a molecular weight of 2572.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 157101076
• Molecular Formula: C119H62Cl5F9N10O25S6
• Molecular Weight: 2572.50 g/mol
• Exact Mass: 2568.05
• IUPAC Name: 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: O=C(Cc1scc(-c2cc(F)c(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(Cl)c(C(F)(F)F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc(F)c(F)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(O)cccc2o1.[C-]#[N+]c1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F
• InChI: InChI=1S/C21H11ClF3NO4S.C21H11FN2O4S.C20H10ClF2NO4S.C19H10Cl2N2O4S.C19H11ClN2O5S.C19H9F3N2O4S/c22-13-6-5-10(7-12(13)21(23,24)25)11-9-31-17(18(11)20(28)29)8-15(27)19-26-14-3-1-2-4-16(14)30-19;1-23-15-8-11(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;21-11-6-12(22)9(5-13(11)23)10-8-29-17(18(10)20(26)27)7-15(25)19-24-14-3-1-2-4-16(14)28-19;20-11-6-5-9(7-12(11)21)10-8-28-18(15(10)19(25)26)23-16(24)17-22-13-3-1-2-4-14(13)27-17;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)22-16(24)17-21-15-12(23)2-1-3-13(15)27-17;20-10-5-8(6-11(21)15(10)22)9-7-29-18(14(9)19(26)27)24-16(25)17-23-12-3-1-2-4-13(12)28-17/h1-7,9H,8H2,(H,28,29);2-8,10H,9H2,(H,26,27);1-6,8H,7H2,(H,26,27);1-8H,(H,23,24)(H,25,26);1-8,23H,(H,22,24)(H,25,26);1-7H,(H,24,25)(H,26,27)
• InChIKey: AFTPONKQVOMGCL-UHFFFAOYSA-N
• XLogP: 32.94
• TPSA: 543.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.50
LogP ≤ 5	32.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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_1', '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-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 157101076) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Cc1scc(-c2cc(F)c(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1scc(-c2ccc(Cl)c(C(F)(F)F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc(F)c(F)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(O)cccc2o1.[C-]#[N+]c1cc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F.

What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is AFTPONKQVOMGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NO4S.C21H11FN2O4S.C20H10ClF2NO4S.C19H10Cl2N2O4S.C19H11ClN2O5S.C19H9F3N2O4S/c22-13-6-5-10(7-12(13)21(23,24)25)11-9-31-17(18(11)20(28)29)8-15(27)19-26-14-3-1-2-4-16(14)30-19;1-23-15-8-11(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;21-11-6-12(22)9(5-13(11)23)10-8-29-17(18(10)20(26)27)7-15(25)19-24-14-3-1-2-4-16(14)28-19;20-11-6-5-9(7-12(11)21)10-8-28-18(15(10)19(25)26)23-16(24)17-22-13-3-1-2-4-14(13)27-17;20-10-6-4-9(5-7-10)11-8-28-18(14(11)19(25)26)22-16(24)17-21-15-12(23)2-1-3-13(15)27-17;20-10-5-8(6-11(21)15(10)22)9-7-29-18(14(9)19(26)27)24-16(25)17-23-12-3-1-2-4-13(12)28-17/h1-7,9H,8H2,(H,28,29);2-8,10H,9H2,(H,26,27);1-6,8H,7H2,(H,26,27);1-8H,(H,23,24)(H,25,26);1-8,23H,(H,22,24)(H,25,26);1-7H,(H,24,25)(H,26,27).

What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2572.50 g/mol, XLogP of 32.94, 27 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 157101076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).