(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid

C8H11BO5S — CID 145311701

IUPAC(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid
SMILESCCOc1cc(B(O)O)sc1C(=O)OC
InChIInChI=1S/C8H11BO5S/c1-3-14-5-4-6(9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3
InChIKeyNEDXYGHIAWHYCF-UHFFFAOYSA-N
MW230.05 g/mol
LogP-0.39
Rot. Bonds4

About (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid

(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid (PubChem CID 145311701) has the molecular formula C8H11BO5S and a molecular weight of 230.05 g/mol. Its IUPAC name is (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid
PubChem CID145311701
Molecular FormulaC8H11BO5S
Molecular Weight230.05 g/mol
Exact Mass230.04
IUPAC Name(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid
SMILESCCOc1cc(B(O)O)sc1C(=O)OC
InChIInChI=1S/C8H11BO5S/c1-3-14-5-4-6(9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3
InChIKeyNEDXYGHIAWHYCF-UHFFFAOYSA-N
XLogP-0.39
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 ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-ethoxy-5-(4-methoxypyrimidin-2-yl)thiophene-2-carboxylate
CID 135381414
2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid
CID 167841977
methyl 3-(3-hydroxypropoxy)-5-methylthiophene-2-carboxylate
CID 75445322
(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
CID 154881571
(4-ethyl-5-methoxycarbonylthiophen-2-yl)oxyboronic acid
CID 156905204
methyl 6-amino-4-ethoxypyridine-3-carboxylate
CID 155437022
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
methyl 4-ethoxy-5-methyl-1H-pyrrole-2-carboxylate
CID 10797537
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
methyl 3-ethoxy-4-hydroxy-5-iodobenzoate
CID 90422929

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid?
The IUPAC name of (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid (CID 145311701) is (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid.
What is the SMILES notation for (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid?
The canonical SMILES for (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid is CCOc1cc(B(O)O)sc1C(=O)OC.
What is the InChIKey of (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid?
The InChIKey is NEDXYGHIAWHYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO5S/c1-3-14-5-4-6(9(11)12)15-7(5)8(10)13-2/h4,11-12H,3H2,1-2H3.
What are the key properties of (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid?
(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid has a molecular weight of 230.05 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid is sourced from PubChem (CID 145311701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).