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

C119H61Cl5F10N10O25S6 — CID 157236561

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

4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 157236561) has the molecular formula C119H61Cl5F10N10O25S6 and a molecular weight of 2590.49 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 157236561
• Molecular Formula: C119H61Cl5F10N10O25S6
• Molecular Weight: 2590.49 g/mol
• Exact Mass: 2586.04
• IUPAC Name: 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: O=C(Cc1csc(-c2cc(F)c(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2cc(F)c(F)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(O)cccc2o1.[C-]#[N+]c1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F
• InChI: InChI=1S/C21H10ClF4NO4S.C21H11FN2O4S.C20H10ClF2NO4S.C19H10Cl2N2O4S.C19H11ClN2O5S.C19H9F3N2O4S/c22-11-6-5-10(17(23)16(11)21(24,25)26)18-15(20(29)30)9(8-32-18)7-13(28)19-27-12-3-1-2-4-14(12)31-19;1-23-15-8-11(6-7-13(15)22)19-18(21(26)27)12(10-29-19)9-16(25)20-24-14-4-2-3-5-17(14)28-20;21-11-7-12(22)10(6-13(11)23)18-17(20(26)27)9(8-29-18)5-15(25)19-24-14-3-1-2-4-16(14)28-19;20-10-6-5-9(7-11(10)21)16-15(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-4-14(12)27-18;20-10-6-4-9(5-7-10)16-14(19(25)26)11(8-28-16)21-17(24)18-22-15-12(23)2-1-3-13(15)27-18;20-9-5-8(6-10(21)15(9)22)16-14(19(26)27)12(7-29-16)23-17(25)18-24-11-3-1-2-4-13(11)28-18/h1-6,8H,7H2,(H,29,30);2-8,10H,9H2,(H,26,27);1-4,6-8H,5H2,(H,26,27);1-8H,(H,22,24)(H,25,26);1-8,23H,(H,21,24)(H,25,26);1-7H,(H,23,25)(H,26,27)
• InChIKey: AURYJWXBNMETJY-UHFFFAOYSA-N
• XLogP: 33.08
• TPSA: 543.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2590.49
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 157236561) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

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

The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Cc1csc(-c2cc(F)c(Cl)cc2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2cc(F)c(F)c(F)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(O)cccc2o1.[C-]#[N+]c1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F.

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

The InChIKey is AURYJWXBNMETJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF4NO4S.C21H11FN2O4S.C20H10ClF2NO4S.C19H10Cl2N2O4S.C19H11ClN2O5S.C19H9F3N2O4S/c22-11-6-5-10(17(23)16(11)21(24,25)26)18-15(20(29)30)9(8-32-18)7-13(28)19-27-12-3-1-2-4-14(12)31-19;1-23-15-8-11(6-7-13(15)22)19-18(21(26)27)12(10-29-19)9-16(25)20-24-14-4-2-3-5-17(14)28-20;21-11-7-12(22)10(6-13(11)23)18-17(20(26)27)9(8-29-18)5-15(25)19-24-14-3-1-2-4-16(14)28-19;20-10-6-5-9(7-11(10)21)16-15(19(25)26)13(8-28-16)22-17(24)18-23-12-3-1-2-4-14(12)27-18;20-10-6-4-9(5-7-10)16-14(19(25)26)11(8-28-16)21-17(24)18-22-15-12(23)2-1-3-13(15)27-18;20-9-5-8(6-10(21)15(9)22)16-14(19(26)27)12(7-29-16)23-17(25)18-24-11-3-1-2-4-13(11)28-18/h1-6,8H,7H2,(H,29,30);2-8,10H,9H2,(H,26,27);1-4,6-8H,5H2,(H,26,27);1-8H,(H,22,24)(H,25,26);1-8,23H,(H,21,24)(H,25,26);1-7H,(H,23,25)(H,26,27).

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

4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2590.49 g/mol, XLogP of 33.08, 27 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;4-(1,3-benzoxazole-2-carbonylamino)-2-(3,4,5-trifluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,5-difluorophenyl)thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[(4-hydroxy-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 157236561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).