methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate

C12H13NO2S — CID 2777655

IUPACmethyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1c(C)ccc1C
InChIInChI=1S/C12H13NO2S/c1-8-4-5-9(2)13(8)10-6-7-16-11(10)12(14)15-3/h4-7H,1-3H3
InChIKeyGPGHJQWNKOAJIK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.94
Rot. Bonds2

About methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate

methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate (PubChem CID 2777655) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate
PubChem CID2777655
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1c(C)ccc1C
InChIInChI=1S/C12H13NO2S/c1-8-4-5-9(2)13(8)10-6-7-16-11(10)12(14)15-3/h4-7H,1-3H3
InChIKeyGPGHJQWNKOAJIK-UHFFFAOYSA-N
XLogP2.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thiophenecarboxylic acid
CID 2808627
Ethyl 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate
CID 2744028
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2808418
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
methyl 3-{2-[(methylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 3739388
cyanomethyl 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylate
CID 4358873
Methyl 4-(methanesulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 2778579
methyl 4-(tert-butylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 2819505
methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 522560
2-Thiophenecarboxylic acid, 3-(2,5-dimethyl-1-pyrrolyl)propyl ester
CID 24846929
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
CID 754331
Methyl 4-methyl-3-(pyrrol-1-yl)thiophene-2-carboxylate
CID 2807914

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate (CID 2777655) is methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate is COC(=O)c1sccc1-n1c(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate?
The InChIKey is GPGHJQWNKOAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-4-5-9(2)13(8)10-6-7-16-11(10)12(14)15-3/h4-7H,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate?
methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2777655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).