methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

C12H13NO2S — CID 6623413

IUPACmethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C12H13NO2S/c1-8-9(2)16-11(10(8)12(14)15-3)13-6-4-5-7-13/h4-7H,1-3H3
InChIKeyPBUOMPDPXJALLW-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.94
Rot. Bonds2

About methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 6623413) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID6623413
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C12H13NO2S/c1-8-9(2)16-11(10(8)12(14)15-3)13-6-4-5-7-13/h4-7H,1-3H3
InChIKeyPBUOMPDPXJALLW-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 6623413) is methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is COC(=O)c1c(-n2cccc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is PBUOMPDPXJALLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-9(2)16-11(10(8)12(14)15-3)13-6-4-5-7-13/h4-7H,1-3H3.
What are the key properties of methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-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 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 6623413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).