4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid

C18H26BNO5S — CID 170815237

IUPAC4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid
SMILESCNCC(=Cc1ccc(C(=O)CCC(=O)O)s1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)12(11-20-5)10-13-6-8-15(26-13)14(21)7-9-16(22)23/h6,8,10,20H,7,9,11H2,1-5H3,(H,22,23)
InChIKeyXLHGNMIVKCBIJO-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.03
Rot. Bonds8

About 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid (PubChem CID 170815237) has the molecular formula C18H26BNO5S and a molecular weight of 379.29 g/mol. Its IUPAC name is 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid
PubChem CID170815237
Molecular FormulaC18H26BNO5S
Molecular Weight379.29 g/mol
Exact Mass379.16
IUPAC Name4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid
SMILESCNCC(=Cc1ccc(C(=O)CCC(=O)O)s1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)12(11-20-5)10-13-6-8-15(26-13)14(21)7-9-16(22)23/h6,8,10,20H,7,9,11H2,1-5H3,(H,22,23)
InChIKeyXLHGNMIVKCBIJO-UHFFFAOYSA-N
XLogP3.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic 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

5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809200
tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809676
4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170814772
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170814559
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate
CID 170814233
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860
3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
ethyl 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170815466
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid (CID 170815237) is 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid is CNCC(=Cc1ccc(C(=O)CCC(=O)O)s1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is XLHGNMIVKCBIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5S/c1-17(2)18(3,4)25-19(24-17)12(11-20-5)10-13-6-8-15(26-13)14(21)7-9-16(22)23/h6,8,10,20H,7,9,11H2,1-5H3,(H,22,23).
What are the key properties of 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 379.29 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 170815237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).