[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C16H13NO6S — CID 8662283

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO6S/c18-11(10-3-4-12-13(6-10)23-9-22-12)8-21-15(19)7-17-16(20)14-2-1-5-24-14/h1-6H,7-9H2,(H,17,20)
InChIKeyICYCCJXYJMZGLE-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.63
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 8662283) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID8662283
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO6S/c18-11(10-3-4-12-13(6-10)23-9-22-12)8-21-15(19)7-17-16(20)14-2-1-5-24-14/h1-6H,7-9H2,(H,17,20)
InChIKeyICYCCJXYJMZGLE-UHFFFAOYSA-N
XLogP1.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4783423
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270753
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066291
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662292
[2-(3-fluorophenyl)-2-oxoethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 8677246
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782973
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662268

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 8662283) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is ICYCCJXYJMZGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c18-11(10-3-4-12-13(6-10)23-9-22-12)8-21-15(19)7-17-16(20)14-2-1-5-24-14/h1-6H,7-9H2,(H,17,20).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 347.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 8662283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).