3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide

C25H42BNO6S — CID 174116304

IUPAC3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCCS)c1OC
InChIInChI=1S/C25H42BNO6S/c1-22(2,3)15-23(4,5)27-21(28)16-14-17(26-32-24(6,7)25(8,9)33-26)19(29-10)20(30-11)18(16)31-12-13-34/h14,34H,12-13,15H2,1-11H3,(H,27,28)
InChIKeyCRMLEPYCLSWMIB-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.26
Rot. Bonds9

About 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide

3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 174116304) has the molecular formula C25H42BNO6S and a molecular weight of 495.49 g/mol. Its IUPAC name is 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID174116304
Molecular FormulaC25H42BNO6S
Molecular Weight495.49 g/mol
Exact Mass495.28
IUPAC Name3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCCS)c1OC
InChIInChI=1S/C25H42BNO6S/c1-22(2,3)15-23(4,5)27-21(28)16-14-17(26-32-24(6,7)25(8,9)33-26)19(29-10)20(30-11)18(16)31-12-13-34/h14,34H,12-13,15H2,1-11H3,(H,27,28)
InChIKeyCRMLEPYCLSWMIB-UHFFFAOYSA-N
XLogP4.26
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 174116304) is 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide is COc1c(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCCS)c1OC.
What is the InChIKey of 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is CRMLEPYCLSWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BNO6S/c1-22(2,3)15-23(4,5)27-21(28)16-14-17(26-32-24(6,7)25(8,9)33-26)19(29-10)20(30-11)18(16)31-12-13-34/h14,34H,12-13,15H2,1-11H3,(H,27,28).
What are the key properties of 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide?
3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 495.49 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 174116304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).