[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C20H22N2O6S — CID 7634765

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-10-12(3)29-19(22-13(4)23)18(10)20(25)26-8-17(24)21-11(2)14-5-6-15-16(7-14)28-9-27-15/h5-7,11H,8-9H2,1-4H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyWFZJBRFQXWURNC-NSHDSACASA-N
MW418.47 g/mol
LogP3.09
Rot. Bonds6

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7634765) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7634765
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-10-12(3)29-19(22-13(4)23)18(10)20(25)26-8-17(24)21-11(2)14-5-6-15-16(7-14)28-9-27-15/h5-7,11H,8-9H2,1-4H3,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyWFZJBRFQXWURNC-NSHDSACASA-N
XLogP3.09
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278585
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 25441478
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7634765) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WFZJBRFQXWURNC-NSHDSACASA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-10-12(3)29-19(22-13(4)23)18(10)20(25)26-8-17(24)21-11(2)14-5-6-15-16(7-14)28-9-27-15/h5-7,11H,8-9H2,1-4H3,(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7634765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).