diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate

C17H21NO4S — CID 170871938

IUPACdiethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(Cc2cccs2)c1C
InChIInChI=1S/C17H21NO4S/c1-5-21-16(19)14-11(3)18(10-13-8-7-9-23-13)12(4)15(14)17(20)22-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeyGFYQYUDQRTWWEY-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.57
Rot. Bonds6

About diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate

diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate (PubChem CID 170871938) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
PubChem CID170871938
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namediethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(Cc2cccs2)c1C
InChIInChI=1S/C17H21NO4S/c1-5-21-16(19)14-11(3)18(10-13-8-7-9-23-13)12(4)15(14)17(20)22-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeyGFYQYUDQRTWWEY-UHFFFAOYSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate (CID 170871938) is diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(Cc2cccs2)c1C.
What is the InChIKey of diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate?
The InChIKey is GFYQYUDQRTWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-21-16(19)14-11(3)18(10-13-8-7-9-23-13)12(4)15(14)17(20)22-6-2/h7-9H,5-6,10H2,1-4H3.
What are the key properties of diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate?
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate has a molecular weight of 335.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 170871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).