ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate

C13H16N2O4S2 — CID 43623145

IUPACethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CSC(=O)N2)sc(C)c1C
InChIInChI=1S/C13H16N2O4S2/c1-4-19-12(17)9-6(2)7(3)21-11(9)15-10(16)8-5-20-13(18)14-8/h8H,4-5H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyOVZZFKDRGIZTEG-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 43623145) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID43623145
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Nameethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CSC(=O)N2)sc(C)c1C
InChIInChI=1S/C13H16N2O4S2/c1-4-19-12(17)9-6(2)7(3)21-11(9)15-10(16)8-5-20-13(18)14-8/h8H,4-5H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyOVZZFKDRGIZTEG-UHFFFAOYSA-N
XLogP2.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319
ethyl 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 60817082
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17423220
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate (CID 43623145) is ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CSC(=O)N2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is OVZZFKDRGIZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-4-19-12(17)9-6(2)7(3)21-11(9)15-10(16)8-5-20-13(18)14-8/h8H,4-5H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 43623145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).