[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C20H21NO7S — CID 2645491

IUPAC[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO7S/c1-4-25-20(24)13-8-16(11(2)3)29-18(13)21-17(22)9-26-19(23)12-5-6-14-15(7-12)28-10-27-14/h5-8,11H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyDBNFNWPYHBTRSS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.57
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2645491) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2645491
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO7S/c1-4-25-20(24)13-8-16(11(2)3)29-18(13)21-17(22)9-26-19(23)12-5-6-14-15(7-12)28-10-27-14/h5-8,11H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyDBNFNWPYHBTRSS-UHFFFAOYSA-N
XLogP3.57
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8748488
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2645491) is [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DBNFNWPYHBTRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-4-25-20(24)13-8-16(11(2)3)29-18(13)21-17(22)9-26-19(23)12-5-6-14-15(7-12)28-10-27-14/h5-8,11H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2645491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).