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

C18H26BNO4S — CID 170803863

IUPACmethyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc(N)c1C
InChIInChI=1S/C18H26BNO4S/c1-11-14(16(21)22-6)8-12(9-15(11)20)7-13(10-25)19-23-17(2,3)18(4,5)24-19/h7-9,25H,10,20H2,1-6H3
InChIKeyWKWGKPUAVBLZBT-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.31
Rot. Bonds4

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

methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (PubChem CID 170803863) has the molecular formula C18H26BNO4S and a molecular weight of 363.29 g/mol. Its IUPAC name is methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
PubChem CID170803863
Molecular FormulaC18H26BNO4S
Molecular Weight363.29 g/mol
Exact Mass363.17
IUPAC Namemethyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc(N)c1C
InChIInChI=1S/C18H26BNO4S/c1-11-14(16(21)22-6)8-12(9-15(11)20)7-13(10-25)19-23-17(2,3)18(4,5)24-19/h7-9,25H,10,20H2,1-6H3
InChIKeyWKWGKPUAVBLZBT-UHFFFAOYSA-N
XLogP3.31
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.31
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-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803860
methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate
CID 170805258
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
CID 170806906
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803039
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
methyl 2-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803575
3-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
3-(3-bromo-5-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804002
2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170803020
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The IUPAC name of 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) is methyl 3-amino-2-methyl-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 methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is COC(=O)c1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc(N)c1C.
What is the InChIKey of methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The InChIKey is WKWGKPUAVBLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4S/c1-11-14(16(21)22-6)8-12(9-15(11)20)7-13(10-25)19-23-17(2,3)18(4,5)24-19/h7-9,25H,10,20H2,1-6H3.
What are the key properties of methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
methyl 3-amino-2-methyl-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 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 170803863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).