(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid

C8H11BO5S — CID 156905204

IUPAC(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid
SMILESCCc1cc(OB(O)O)sc1C(=O)OC
InChIInChI=1S/C8H11BO5S/c1-3-5-4-6(14-9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3
InChIKeyOGFVHUINCLAQAA-UHFFFAOYSA-N
MW230.05 g/mol
LogP0.45
Rot. Bonds4

About (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid

(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid (PubChem CID 156905204) has the molecular formula C8H11BO5S and a molecular weight of 230.05 g/mol. Its IUPAC name is (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid
PubChem CID156905204
Molecular FormulaC8H11BO5S
Molecular Weight230.05 g/mol
Exact Mass230.04
IUPAC Name(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid
SMILESCCc1cc(OB(O)O)sc1C(=O)OC
InChIInChI=1S/C8H11BO5S/c1-3-5-4-6(14-9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3
InChIKeyOGFVHUINCLAQAA-UHFFFAOYSA-N
XLogP0.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(aminomethyl)-5-fluorothiophene-2-carboxylate
CID 139307516
(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid
CID 145311701
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
CID 154881571
methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
CID 174697403
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 4-ethyl-2-(2,4,6-trichloroanilino)-1,3-thiazole-5-carboxylate
CID 18672263
(3,5-diethylphenyl) methyl carbonate
CID 174729067
2-(2-ethyl-5-methoxycarbonyl-1,3-thiazol-4-yl)acetic acid
CID 69487025
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
(5-methoxycarbonylfuran-3-yl)oxyboronic acid
CID 177305601
dimethyl 5-sulfanylthiophene-2,3-dicarboxylate
CID 56630708

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid?
The IUPAC name of (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid (CID 156905204) is (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid.
What is the SMILES notation for (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid?
The canonical SMILES for (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid is CCc1cc(OB(O)O)sc1C(=O)OC.
What is the InChIKey of (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid?
The InChIKey is OGFVHUINCLAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO5S/c1-3-5-4-6(14-9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3.
What are the key properties of (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid?
(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid has a molecular weight of 230.05 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid is sourced from PubChem (CID 156905204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).