2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

C40H48BBrO10S2 — CID 158115174

IUPAC2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc2cc(C(=O)CCC(=O)OCC)sc2cc1OC.CCOC(=O)CCC(=O)c1cc2cc(Br)c(OC)cc2s1
InChIInChI=1S/C17H18O4S.C15H15BrO4S.C8H15BO2/c1-4-11-8-12-9-16(22-15(12)10-14(11)20-3)13(18)6-7-17(19)21-5-2;1-3-20-15(18)5-4-11(17)14-7-9-6-10(16)12(19-2)8-13(9)21-14;1-6-9-10-7(2,3)8(4,5)11-9/h4,8-10H,1,5-7H2,2-3H3;6-8H,3-5H2,1-2H3;6H,1H2,2-5H3
InChIKeyFQXIHWUUVUQKBU-UHFFFAOYSA-N
MW843.66 g/mol
LogP10.08
Rot. Bonds14

About 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 158115174) has the molecular formula C40H48BBrO10S2 and a molecular weight of 843.66 g/mol. Its IUPAC name is 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID158115174
Molecular FormulaC40H48BBrO10S2
Molecular Weight843.66 g/mol
Exact Mass842.20
IUPAC Name2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc2cc(C(=O)CCC(=O)OCC)sc2cc1OC.CCOC(=O)CCC(=O)c1cc2cc(Br)c(OC)cc2s1
InChIInChI=1S/C17H18O4S.C15H15BrO4S.C8H15BO2/c1-4-11-8-12-9-16(22-15(12)10-14(11)20-3)13(18)6-7-17(19)21-5-2;1-3-20-15(18)5-4-11(17)14-7-9-6-10(16)12(19-2)8-13(9)21-14;1-6-9-10-7(2,3)8(4,5)11-9/h4,8-10H,1,5-7H2,2-3H3;6-8H,3-5H2,1-2H3;6H,1H2,2-5H3
InChIKeyFQXIHWUUVUQKBU-UHFFFAOYSA-N
XLogP10.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.66
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (CID 158115174) is 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc2cc(C(=O)CCC(=O)OCC)sc2cc1OC.CCOC(=O)CCC(=O)c1cc2cc(Br)c(OC)cc2s1.
What is the InChIKey of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is FQXIHWUUVUQKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S.C15H15BrO4S.C8H15BO2/c1-4-11-8-12-9-16(22-15(12)10-14(11)20-3)13(18)6-7-17(19)21-5-2;1-3-20-15(18)5-4-11(17)14-7-9-6-10(16)12(19-2)8-13(9)21-14;1-6-9-10-7(2,3)8(4,5)11-9/h4,8-10H,1,5-7H2,2-3H3;6-8H,3-5H2,1-2H3;6H,1H2,2-5H3.
What are the key properties of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 843.66 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 158115174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).