2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid

C18H24BNO5S — CID 170805125

IUPAC2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
SMILESCC(=O)SCC(=Cc1cccc(N)c1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BNO5S/c1-11(21)26-10-13(19-24-17(2,3)18(4,5)25-19)9-12-7-6-8-14(20)15(12)16(22)23/h6-9H,10,20H2,1-5H3,(H,22,23)
InChIKeyHEYXZHYWMZZXRN-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid

2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid (PubChem CID 170805125) has the molecular formula C18H24BNO5S and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid.

Molecular Properties

Compound Name2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
PubChem CID170805125
Molecular FormulaC18H24BNO5S
Molecular Weight377.27 g/mol
Exact Mass377.15
IUPAC Name2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
SMILESCC(=O)SCC(=Cc1cccc(N)c1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BNO5S/c1-11(21)26-10-13(19-24-17(2,3)18(4,5)25-19)9-12-7-6-8-14(20)15(12)16(22)23/h6-9H,10,20H2,1-5H3,(H,22,23)
InChIKeyHEYXZHYWMZZXRN-UHFFFAOYSA-N
XLogP3.26
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalene-1-carboxylic acid
CID 170805524
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996
S-[3-naphthalen-1-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804874
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
S-[3-(3-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804617
S-[3-(1,3-dioxo-2-benzofuran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805331
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178
S-[3-(3-amino-5-fluoro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804729
S-[3-(4-amino-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804818
S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804215

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid?
The IUPAC name of 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid (CID 170805125) is 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid.
What is the SMILES notation for 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid?
The canonical SMILES for 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid is CC(=O)SCC(=Cc1cccc(N)c1C(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid?
The InChIKey is HEYXZHYWMZZXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO5S/c1-11(21)26-10-13(19-24-17(2,3)18(4,5)25-19)9-12-7-6-8-14(20)15(12)16(22)23/h6-9H,10,20H2,1-5H3,(H,22,23).
What are the key properties of 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid?
2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid has a molecular weight of 377.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid is sourced from PubChem (CID 170805125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).