ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C14H22N2O3S — CID 81086577

IUPACethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)CN)sc(C)c1C
InChIInChI=1S/C14H22N2O3S/c1-5-19-14(18)12-9(3)10(4)20-13(12)16-11(17)6-8(2)7-15/h8H,5-7,15H2,1-4H3,(H,16,17)
InChIKeyHMRIAFYZABRCAR-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 81086577) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID81086577
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)CN)sc(C)c1C
InChIInChI=1S/C14H22N2O3S/c1-5-19-14(18)12-9(3)10(4)20-13(12)16-11(17)6-8(2)7-15/h8H,5-7,15H2,1-4H3,(H,16,17)
InChIKeyHMRIAFYZABRCAR-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771927
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 81086577) is ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)CN)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HMRIAFYZABRCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-19-14(18)12-9(3)10(4)20-13(12)16-11(17)6-8(2)7-15/h8H,5-7,15H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 81086577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).