[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C20H24N2O5S — CID 7634731

IUPAC[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(CN(C)C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1
InChIInChI=1S/C20H24N2O5S/c1-12-13(2)28-19(21-14(3)23)18(12)20(25)27-11-17(24)22(4)10-15-7-6-8-16(9-15)26-5/h6-9H,10-11H2,1-5H3,(H,21,23)
InChIKeyJMIXQMRKZDWLQI-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.15
Rot. Bonds7

About [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7634731) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7634731
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1cccc(CN(C)C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1
InChIInChI=1S/C20H24N2O5S/c1-12-13(2)28-19(21-14(3)23)18(12)20(25)27-11-17(24)22(4)10-15-7-6-8-16(9-15)26-5/h6-9H,10-11H2,1-5H3,(H,21,23)
InChIKeyJMIXQMRKZDWLQI-UHFFFAOYSA-N
XLogP3.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30506797
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634572
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
ethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2504635
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
2-(4-ethoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 84601116

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7634731) is [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is COc1cccc(CN(C)C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JMIXQMRKZDWLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-12-13(2)28-19(21-14(3)23)18(12)20(25)27-11-17(24)22(4)10-15-7-6-8-16(9-15)26-5/h6-9H,10-11H2,1-5H3,(H,21,23).
What are the key properties of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).