[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C22H24N2O6S — CID 46695206

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1
InChIInChI=1S/C22H24N2O6S/c1-14(25)23-16(19-5-4-10-31-19)12-21(27)28-13-20(26)24-15-6-7-17-18(11-15)30-22(29-17)8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyCHEHTROFBWJUDG-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.54
Rot. Bonds7

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46695206) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID46695206
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1
InChIInChI=1S/C22H24N2O6S/c1-14(25)23-16(19-5-4-10-31-19)12-21(27)28-13-20(26)24-15-6-7-17-18(11-15)30-22(29-17)8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyCHEHTROFBWJUDG-UHFFFAOYSA-N
XLogP3.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
CID 56809727
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695161
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46508205
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
CID 31657028
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46601070
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46695206) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is CHEHTROFBWJUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14(25)23-16(19-5-4-10-31-19)12-21(27)28-13-20(26)24-15-6-7-17-18(11-15)30-22(29-17)8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 444.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46695206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).