3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid

C15H18BNO4S — CID 75487338

IUPAC3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(N)c(C(=O)O)sc3c2)OC1(C)C
InChIInChI=1S/C15H18BNO4S/c1-14(2)15(3,4)21-16(20-14)8-5-6-9-10(7-8)22-12(11(9)17)13(18)19/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyNYPBFJDVJPVEGN-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.48
Rot. Bonds2

About 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid

3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 75487338) has the molecular formula C15H18BNO4S and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID75487338
Molecular FormulaC15H18BNO4S
Molecular Weight319.19 g/mol
Exact Mass319.10
IUPAC Name3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(N)c(C(=O)O)sc3c2)OC1(C)C
InChIInChI=1S/C15H18BNO4S/c1-14(2)15(3,4)21-16(20-14)8-5-6-9-10(7-8)22-12(11(9)17)13(18)19/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyNYPBFJDVJPVEGN-UHFFFAOYSA-N
XLogP2.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354026
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
9-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]carbazole
CID 170671268
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
CID 59535313
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid (CID 75487338) is 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid is CC1(C)OB(c2ccc3c(N)c(C(=O)O)sc3c2)OC1(C)C.
What is the InChIKey of 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is NYPBFJDVJPVEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO4S/c1-14(2)15(3,4)21-16(20-14)8-5-6-9-10(7-8)22-12(11(9)17)13(18)19/h5-7H,17H2,1-4H3,(H,18,19).
What are the key properties of 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid?
3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 319.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 75487338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).