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

C14H17NO2S — CID 24846929

IUPAC3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate
SMILESCc1ccc(C)n1CCCOC(=O)c1cccs1
InChIInChI=1S/C14H17NO2S/c1-11-6-7-12(2)15(11)8-4-9-17-14(16)13-5-3-10-18-13/h3,5-7,10H,4,8-9H2,1-2H3
InChIKeyCCZCWAYEVADLRI-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.41
Rot. Bonds5

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

3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate (PubChem CID 24846929) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate
PubChem CID24846929
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate
SMILESCc1ccc(C)n1CCCOC(=O)c1cccs1
InChIInChI=1S/C14H17NO2S/c1-11-6-7-12(2)15(11)8-4-9-17-14(16)13-5-3-10-18-13/h3,5-7,10H,4,8-9H2,1-2H3
InChIKeyCCZCWAYEVADLRI-UHFFFAOYSA-N
XLogP3.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate (CID 24846929) is 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate is Cc1ccc(C)n1CCCOC(=O)c1cccs1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate?
The InChIKey is CCZCWAYEVADLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-11-6-7-12(2)15(11)8-4-9-17-14(16)13-5-3-10-18-13/h3,5-7,10H,4,8-9H2,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate?
3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate is sourced from PubChem (CID 24846929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).