methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate

C11H11NO2S — CID 2807914

IUPACmethyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-n1cccc1
InChIInChI=1S/C11H11NO2S/c1-8-7-15-10(11(13)14-2)9(8)12-5-3-4-6-12/h3-7H,1-2H3
InChIKeyGFINFHUMZPIJEB-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate

methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 2807914) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID2807914
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-n1cccc1
InChIInChI=1S/C11H11NO2S/c1-8-7-15-10(11(13)14-2)9(8)12-5-3-4-6-12/h3-7H,1-2H3
InChIKeyGFINFHUMZPIJEB-UHFFFAOYSA-N
XLogP2.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate (CID 2807914) is methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-n1cccc1.
What is the InChIKey of methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is GFINFHUMZPIJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8-7-15-10(11(13)14-2)9(8)12-5-3-4-6-12/h3-7H,1-2H3.
What are the key properties of methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate?
methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2807914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).