methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate

C18H25BN2O5S — CID 170805258

IUPACmethyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C18H25BN2O5S/c1-11(22)27-10-13(19-25-17(2,3)18(4,5)26-19)7-12-8-14(16(23)24-6)15(20)21-9-12/h7-9H,10H2,1-6H3,(H2,20,21)
InChIKeyLCVHSOFZTKVDTG-UHFFFAOYSA-N
MW392.29 g/mol
LogP2.74
Rot. Bonds5

About methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate

methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate (PubChem CID 170805258) has the molecular formula C18H25BN2O5S and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate
PubChem CID170805258
Molecular FormulaC18H25BN2O5S
Molecular Weight392.29 g/mol
Exact Mass392.16
IUPAC Namemethyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C18H25BN2O5S/c1-11(22)27-10-13(19-25-17(2,3)18(4,5)26-19)7-12-8-14(16(23)24-6)15(20)21-9-12/h7-9H,10H2,1-6H3,(H2,20,21)
InChIKeyLCVHSOFZTKVDTG-UHFFFAOYSA-N
XLogP2.74
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-amino-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804161
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-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170805245
S-[3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804092
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
S-[3-(2-bromo-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805606
N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807945
S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804309
S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804631
S-[3-(4-amino-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804818
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
CID 170805467
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 methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate?
The IUPAC name of 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) is methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate is COC(=O)c1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)cnc1N.
What is the InChIKey of methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate?
The InChIKey is LCVHSOFZTKVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5S/c1-11(22)27-10-13(19-25-17(2,3)18(4,5)26-19)7-12-8-14(16(23)24-6)15(20)21-9-12/h7-9H,10H2,1-6H3,(H2,20,21).
What are the key properties of methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate?
methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate is sourced from PubChem (CID 170805258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).