ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C14H20N2O4S — CID 43403954

IUPACethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)NC(C)=O)sc(C)c1C
InChIInChI=1S/C14H20N2O4S/c1-6-20-14(19)11-7(2)9(4)21-13(11)16-12(18)8(3)15-10(5)17/h8H,6H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyOYXVVTYYKLRNID-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 43403954) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID43403954
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)NC(C)=O)sc(C)c1C
InChIInChI=1S/C14H20N2O4S/c1-6-20-14(19)11-7(2)9(4)21-13(11)16-12(18)8(3)15-10(5)17/h8H,6H2,1-5H3,(H,15,17)(H,16,18)
InChIKeyOYXVVTYYKLRNID-UHFFFAOYSA-N
XLogP2.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81088303
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
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
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1132602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 43403954) is ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)NC(C)=O)sc(C)c1C.
What is the InChIKey of ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OYXVVTYYKLRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-6-20-14(19)11-7(2)9(4)21-13(11)16-12(18)8(3)15-10(5)17/h8H,6H2,1-5H3,(H,15,17)(H,16,18).
What are the key properties of ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 43403954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).