methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate

C17H20N2O4S — CID 86781341

IUPACmethyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)COc2ccc(CC#N)cc2)CCSCC1
InChIInChI=1S/C17H20N2O4S/c1-22-16(21)17(7-10-24-11-8-17)19-15(20)12-23-14-4-2-13(3-5-14)6-9-18/h2-5H,6-8,10-12H2,1H3,(H,19,20)
InChIKeyCEKOZKFOUFHHDS-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate

methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate (PubChem CID 86781341) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate
PubChem CID86781341
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)COc2ccc(CC#N)cc2)CCSCC1
InChIInChI=1S/C17H20N2O4S/c1-22-16(21)17(7-10-24-11-8-17)19-15(20)12-23-14-4-2-13(3-5-14)6-9-18/h2-5H,6-8,10-12H2,1H3,(H,19,20)
InChIKeyCEKOZKFOUFHHDS-UHFFFAOYSA-N
XLogP1.69
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate?
The IUPAC name of methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate (CID 86781341) is methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate is COC(=O)C1(NC(=O)COc2ccc(CC#N)cc2)CCSCC1.
What is the InChIKey of methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate?
The InChIKey is CEKOZKFOUFHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-22-16(21)17(7-10-24-11-8-17)19-15(20)12-23-14-4-2-13(3-5-14)6-9-18/h2-5H,6-8,10-12H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate?
methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]thiane-4-carboxylate is sourced from PubChem (CID 86781341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).