ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

C18H26BNO4S — CID 170803860

IUPACethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C18H26BNO4S/c1-6-22-16(21)14-10-12(7-8-15(14)20)9-13(11-25)19-23-17(2,3)18(4,5)24-19/h7-10,25H,6,11,20H2,1-5H3
InChIKeyHPSFXVYCTHSVHE-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (PubChem CID 170803860) has the molecular formula C18H26BNO4S and a molecular weight of 363.29 g/mol. Its IUPAC name is ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
PubChem CID170803860
Molecular FormulaC18H26BNO4S
Molecular Weight363.29 g/mol
Exact Mass363.17
IUPAC Nameethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C18H26BNO4S/c1-6-22-16(21)14-10-12(7-8-15(14)20)9-13(11-25)19-23-17(2,3)18(4,5)24-19/h7-10,25H,6,11,20H2,1-5H3
InChIKeyHPSFXVYCTHSVHE-UHFFFAOYSA-N
XLogP3.39
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.39
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803805
methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803863
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
3-(3-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804003
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
ethyl 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170815466
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170803651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (CID 170803860) is ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is CCOC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The InChIKey is HPSFXVYCTHSVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4S/c1-6-22-16(21)14-10-12(7-8-15(14)20)9-13(11-25)19-23-17(2,3)18(4,5)24-19/h7-10,25H,6,11,20H2,1-5H3.
What are the key properties of ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate has a molecular weight of 363.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 170803860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).