methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate

C14H15NO6S — CID 662964

IUPACmethyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C14H15NO6S/c1-8(16)9-3-11-12(21-7-20-11)4-10(9)15-13(17)5-22-6-14(18)19-2/h3-4H,5-7H2,1-2H3,(H,15,17)
InChIKeyXPFGAVYFXXTYPA-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.46
Rot. Bonds6

About methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate

methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 662964) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID662964
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Namemethyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C14H15NO6S/c1-8(16)9-3-11-12(21-7-20-11)4-10(9)15-13(17)5-22-6-14(18)19-2/h3-4H,5-7H2,1-2H3,(H,15,17)
InChIKeyXPFGAVYFXXTYPA-UHFFFAOYSA-N
XLogP1.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate (CID 662964) is methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is XPFGAVYFXXTYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-8(16)9-3-11-12(21-7-20-11)4-10(9)15-13(17)5-22-6-14(18)19-2/h3-4H,5-7H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate?
methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 325.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).