ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate

C13H15NO2S — CID 13380754

IUPACethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1cccs1
InChIInChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-8(2)11(12)10-6-5-7-17-10/h5-7,14H,4H2,1-3H3
InChIKeyDGXDCPXZDUDCBY-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 13380754) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
PubChem CID13380754
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1cccs1
InChIInChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-8(2)11(12)10-6-5-7-17-10/h5-7,14H,4H2,1-3H3
InChIKeyDGXDCPXZDUDCBY-UHFFFAOYSA-N
XLogP3.54
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146424255
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 16581844
ethyl 4-oxo-3-thiophen-2-yl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 177406339
ethyl 2,4-dimethyl-5-[(2S)-2-(5-thiophen-2-yltetrazol-2-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 9401934
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate (CID 13380754) is ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1-c1cccs1.
What is the InChIKey of ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is DGXDCPXZDUDCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-4-16-13(15)12-9(3)14-8(2)11(12)10-6-5-7-17-10/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 13380754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).