4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate

C13H13NO4S — CID 162404153

IUPAC4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)[nH]c1-c1ccsc1
InChIInChI=1S/C13H13NO4S/c1-3-18-12(15)9-6-10(13(16)17-2)14-11(9)8-4-5-19-7-8/h4-7,14H,3H2,1-2H3
InChIKeySMIKMGMZPMGZEU-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.71
Rot. Bonds4

About 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 162404153) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate
PubChem CID162404153
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)[nH]c1-c1ccsc1
InChIInChI=1S/C13H13NO4S/c1-3-18-12(15)9-6-10(13(16)17-2)14-11(9)8-4-5-19-7-8/h4-7,14H,3H2,1-2H3
InChIKeySMIKMGMZPMGZEU-UHFFFAOYSA-N
XLogP2.71
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate (CID 162404153) is 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OC)[nH]c1-c1ccsc1.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is SMIKMGMZPMGZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-3-18-12(15)9-6-10(13(16)17-2)14-11(9)8-4-5-19-7-8/h4-7,14H,3H2,1-2H3.
What are the key properties of 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 162404153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).