2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane

C88H74ClN7O23S4 — CID 157131698

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane
SMILESCC(=O)c1cc2cccc(O)c2o1.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1N.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1NC(=O)c1nc2ccccc2o1.O=C(Cl)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.S.[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C25H20N2O6S.C21H12N2O6S.C17H17NO4S.C10H8O3.C8H4ClNO2.C7H11NO2.H2S/c1-25(2,3)33-24(30)19-14(18-11-13-7-6-9-16(28)20(13)31-18)12-34-23(19)27-21(29)22-26-15-8-4-5-10-17(15)32-22;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;1-17(2,3)22-16(20)13-10(8-23-15(13)18)12-7-9-5-4-6-11(19)14(9)21-12;1-6(11)9-5-7-3-2-4-8(12)10(7)13-9;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-7(2,3)10-6(9)5-8-4;/h4-12,28H,1-3H3,(H,27,29);1-9,24H,(H,23,25)(H,26,27);4-8,19H,18H2,1-3H3;2-5,12H,1H3;1-4H;5H2,1-3H3;1H2
InChIKeyAJDOZPZMWXGOHG-UHFFFAOYSA-N
MW1761.31 g/mol
LogP21.49
Rot. Bonds13

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane

2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane (PubChem CID 157131698) has the molecular formula C88H74ClN7O23S4 and a molecular weight of 1761.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane
PubChem CID157131698
Molecular FormulaC88H74ClN7O23S4
Molecular Weight1761.31 g/mol
Exact Mass1759.34
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane
SMILESCC(=O)c1cc2cccc(O)c2o1.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1N.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1NC(=O)c1nc2ccccc2o1.O=C(Cl)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.S.[C-]#[N+]CC(=O)OC(C)(C)C
InChIInChI=1S/C25H20N2O6S.C21H12N2O6S.C17H17NO4S.C10H8O3.C8H4ClNO2.C7H11NO2.H2S/c1-25(2,3)33-24(30)19-14(18-11-13-7-6-9-16(28)20(13)31-18)12-34-23(19)27-21(29)22-26-15-8-4-5-10-17(15)32-22;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;1-17(2,3)22-16(20)13-10(8-23-15(13)18)12-7-9-5-4-6-11(19)14(9)21-12;1-6(11)9-5-7-3-2-4-8(12)10(7)13-9;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-7(2,3)10-6(9)5-8-4;/h4-12,28H,1-3H3,(H,27,29);1-9,24H,(H,23,25)(H,26,27);4-8,19H,18H2,1-3H3;2-5,12H,1H3;1-4H;5H2,1-3H3;1H2
InChIKeyAJDOZPZMWXGOHG-UHFFFAOYSA-N
XLogP21.49
TPSA450.49 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.31
LogP ≤ 521.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane (CID 157131698) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane is CC(=O)c1cc2cccc(O)c2o1.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1N.CC(C)(C)OC(=O)c1c(-c2cc3cccc(O)c3o2)csc1NC(=O)c1nc2ccccc2o1.O=C(Cl)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.S.[C-]#[N+]CC(=O)OC(C)(C)C.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane?
The InChIKey is AJDOZPZMWXGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S.C21H12N2O6S.C17H17NO4S.C10H8O3.C8H4ClNO2.C7H11NO2.H2S/c1-25(2,3)33-24(30)19-14(18-11-13-7-6-9-16(28)20(13)31-18)12-34-23(19)27-21(29)22-26-15-8-4-5-10-17(15)32-22;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;1-17(2,3)22-16(20)13-10(8-23-15(13)18)12-7-9-5-4-6-11(19)14(9)21-12;1-6(11)9-5-7-3-2-4-8(12)10(7)13-9;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-7(2,3)10-6(9)5-8-4;/h4-12,28H,1-3H3,(H,27,29);1-9,24H,(H,23,25)(H,26,27);4-8,19H,18H2,1-3H3;2-5,12H,1H3;1-4H;5H2,1-3H3;1H2.
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane?
2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane has a molecular weight of 1761.31 g/mol, XLogP of 21.49, 13 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane is sourced from PubChem (CID 157131698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).