1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid

C60H69BBr3F3N6O17S6 — CID 158617879

IUPAC1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid
SMILESCC(=O)CC(=O)c1ccc(Br)s1.CC(=O)c1ccc(Br)s1.CCOC(=O)C(F)(F)F.CCOC(=O)CNN.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CCOC(=O)Cn1nc(C)cc1-c1ccc(Br)s1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C19H20N2O4S2.C12H13BrN2O2S.C8H7BrO2S.C7H9BO4S.C6H5BrOS.C4H5F3O2.C4H10N2O2/c1-4-25-19(22)12-21-16(10-13(2)20-21)18-9-8-17(26-18)14-6-5-7-15(11-14)27(3,23)24;1-3-17-12(16)7-15-9(6-8(2)14-15)10-4-5-11(13)18-10;1-5(10)4-6(11)7-2-3-8(9)12-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-4(8)5-2-3-6(7)9-5;1-2-9-3(8)4(5,6)7;1-2-8-4(7)3-6-5/h5-11H,4,12H2,1-3H3;4-6H,3,7H2,1-2H3;2-3H,4H2,1H3;2-5,9-10H,1H3;2-3H,1H3;2H2,1H3;6H,2-3,5H2,1H3
InChIKeyHXPQXTPLLHZFPY-UHFFFAOYSA-N
MW1646.16 g/mol
LogP11.08
Rot. Bonds20

About 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid

1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid (PubChem CID 158617879) has the molecular formula C60H69BBr3F3N6O17S6 and a molecular weight of 1646.16 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid
PubChem CID158617879
Molecular FormulaC60H69BBr3F3N6O17S6
Molecular Weight1646.16 g/mol
Exact Mass1642.06
IUPAC Name1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid
SMILESCC(=O)CC(=O)c1ccc(Br)s1.CC(=O)c1ccc(Br)s1.CCOC(=O)C(F)(F)F.CCOC(=O)CNN.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CCOC(=O)Cn1nc(C)cc1-c1ccc(Br)s1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C19H20N2O4S2.C12H13BrN2O2S.C8H7BrO2S.C7H9BO4S.C6H5BrOS.C4H5F3O2.C4H10N2O2/c1-4-25-19(22)12-21-16(10-13(2)20-21)18-9-8-17(26-18)14-6-5-7-15(11-14)27(3,23)24;1-3-17-12(16)7-15-9(6-8(2)14-15)10-4-5-11(13)18-10;1-5(10)4-6(11)7-2-3-8(9)12-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-4(8)5-2-3-6(7)9-5;1-2-9-3(8)4(5,6)7;1-2-8-4(7)3-6-5/h5-11H,4,12H2,1-3H3;4-6H,3,7H2,1-2H3;2-3H,4H2,1H3;2-5,9-10H,1H3;2-3H,1H3;2H2,1H3;6H,2-3,5H2,1H3
InChIKeyHXPQXTPLLHZFPY-UHFFFAOYSA-N
XLogP11.08
TPSA338.84 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.16
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid (CID 158617879) is 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid is CC(=O)CC(=O)c1ccc(Br)s1.CC(=O)c1ccc(Br)s1.CCOC(=O)C(F)(F)F.CCOC(=O)CNN.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CCOC(=O)Cn1nc(C)cc1-c1ccc(Br)s1.CS(=O)(=O)c1cccc(B(O)O)c1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid?
The InChIKey is HXPQXTPLLHZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2.C12H13BrN2O2S.C8H7BrO2S.C7H9BO4S.C6H5BrOS.C4H5F3O2.C4H10N2O2/c1-4-25-19(22)12-21-16(10-13(2)20-21)18-9-8-17(26-18)14-6-5-7-15(11-14)27(3,23)24;1-3-17-12(16)7-15-9(6-8(2)14-15)10-4-5-11(13)18-10;1-5(10)4-6(11)7-2-3-8(9)12-7;1-13(11,12)7-4-2-3-6(5-7)8(9)10;1-4(8)5-2-3-6(7)9-5;1-2-9-3(8)4(5,6)7;1-2-8-4(7)3-6-5/h5-11H,4,12H2,1-3H3;4-6H,3,7H2,1-2H3;2-3H,4H2,1H3;2-5,9-10H,1H3;2-3H,1H3;2H2,1H3;6H,2-3,5H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid?
1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid has a molecular weight of 1646.16 g/mol, XLogP of 11.08, 20 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)butane-1,3-dione;1-(5-bromothiophen-2-yl)ethanone;ethyl 2-[5-(5-bromothiophen-2-yl)-3-methylpyrazol-1-yl]acetate;ethyl 2-hydrazinylacetate;ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate;(3-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 158617879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).