[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate

C13H13NO3S — CID 31117221

IUPAC[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)[nH]1
InChIInChI=1S/C13H13NO3S/c1-8-6-10(9(2)14-8)11(15)7-17-13(16)12-4-3-5-18-12/h3-6,14H,7H2,1-2H3
InChIKeyHJLMDTIRMVAQRH-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.73
Rot. Bonds4

About [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate

[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 31117221) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID31117221
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)[nH]1
InChIInChI=1S/C13H13NO3S/c1-8-6-10(9(2)14-8)11(15)7-17-13(16)12-4-3-5-18-12/h3-6,14H,7H2,1-2H3
InChIKeyHJLMDTIRMVAQRH-UHFFFAOYSA-N
XLogP2.73
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate (CID 31117221) is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cccs2)c(C)[nH]1.
What is the InChIKey of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is HJLMDTIRMVAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-6-10(9(2)14-8)11(15)7-17-13(16)12-4-3-5-18-12/h3-6,14H,7H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 31117221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).