[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate

C15H17NO3S — CID 2443422

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C15H17NO3S/c1-9-5-6-20-14(9)15(18)19-8-13(17)12-7-10(2)16(4)11(12)3/h5-7H,8H2,1-4H3
InChIKeyQSVXUEDOEFTFKD-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.05
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2443422) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
PubChem CID2443422
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C15H17NO3S/c1-9-5-6-20-14(9)15(18)19-8-13(17)12-7-10(2)16(4)11(12)3/h5-7H,8H2,1-4H3
InChIKeyQSVXUEDOEFTFKD-UHFFFAOYSA-N
XLogP3.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate (CID 2443422) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is QSVXUEDOEFTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-5-6-20-14(9)15(18)19-8-13(17)12-7-10(2)16(4)11(12)3/h5-7H,8H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2443422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).