ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate

C13H13NO4S — CID 543159

IUPACethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIInChI=1S/C13H13NO4S/c1-4-18-13(17)11-7(2)8(3)19-12(11)14-9(15)5-6-10(14)16/h5-6H,4H2,1-3H3
InChIKeyIDOMJIOORUVCPK-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 543159) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
PubChem CID543159
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIInChI=1S/C13H13NO4S/c1-4-18-13(17)11-7(2)8(3)19-12(11)14-9(15)5-6-10(14)16/h5-6H,4H2,1-3H3
InChIKeyIDOMJIOORUVCPK-UHFFFAOYSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
(2-Oxooxolan-3-yl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3000068
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
ethyl 2-(5,6-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate
CID 2878634
Ethyl 2-(ethoxycarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 896721
Methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 5158903
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953
4,5-Dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 650856
Propan-2-yl 4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 868671
Ethyl 4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 868688
Isopropyl 4,5-dimethyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate
CID 903545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate (CID 543159) is ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IDOMJIOORUVCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-4-18-13(17)11-7(2)8(3)19-12(11)14-9(15)5-6-10(14)16/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 543159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).