[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C17H19NO7S — CID 46640875

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO7S/c1-11(25-16(19)7-13-4-5-26(21,22)9-13)17(20)18-8-12-2-3-14-15(6-12)24-10-23-14/h2-6,11,13H,7-10H2,1H3,(H,18,20)
InChIKeyZCJPDTLUINOIRJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.91
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46640875) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46640875
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO7S/c1-11(25-16(19)7-13-4-5-26(21,22)9-13)17(20)18-8-12-2-3-14-15(6-12)24-10-23-14/h2-6,11,13H,7-10H2,1H3,(H,18,20)
InChIKeyZCJPDTLUINOIRJ-UHFFFAOYSA-N
XLogP0.91
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46640875) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is CC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is ZCJPDTLUINOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-11(25-16(19)7-13-4-5-26(21,22)9-13)17(20)18-8-12-2-3-14-15(6-12)24-10-23-14/h2-6,11,13H,7-10H2,1H3,(H,18,20).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 381.41 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46640875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).