6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde

C16H20BNO4S — CID 144679900

IUPAC6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
SMILESCN(S)c1cc2occ(C=O)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BNO4S/c1-15(2)16(3,4)22-17(21-15)12-6-11-10(8-19)9-20-14(11)7-13(12)18(5)23/h6-9,23H,1-5H3
InChIKeyUELVKBSQLQQWAM-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.83
Rot. Bonds3

About 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde

6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde (PubChem CID 144679900) has the molecular formula C16H20BNO4S and a molecular weight of 333.22 g/mol. Its IUPAC name is 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
PubChem CID144679900
Molecular FormulaC16H20BNO4S
Molecular Weight333.22 g/mol
Exact Mass333.12
IUPAC Name6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
SMILESCN(S)c1cc2occ(C=O)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BNO4S/c1-15(2)16(3,4)22-17(21-15)12-6-11-10(8-19)9-20-14(11)7-13(12)18(5)23/h6-9,23H,1-5H3
InChIKeyUELVKBSQLQQWAM-UHFFFAOYSA-N
XLogP2.83
TPSA51.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine
CID 144681611
2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166609780
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
CID 75487332
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
4-(hydroxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130046642
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
6-fluoro-1-benzofuran-3-carbaldehyde
CID 82414998
2-(diethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 75487315
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130141132
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbaldehyde
CID 86623715

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The IUPAC name of 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde (CID 144679900) is 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde is CN(S)c1cc2occ(C=O)c2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
The InChIKey is UELVKBSQLQQWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO4S/c1-15(2)16(3,4)22-17(21-15)12-6-11-10(8-19)9-20-14(11)7-13(12)18(5)23/h6-9,23H,1-5H3.
What are the key properties of 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde?
6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde has a molecular weight of 333.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(sulfanyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 144679900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).