ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate

C11H15NO3S — CID 143768112

IUPACethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate
SMILESCCCn1c(C=O)cc(C(=O)OCC)c1S
InChIInChI=1S/C11H15NO3S/c1-3-5-12-8(7-13)6-9(10(12)16)11(14)15-4-2/h6-7,16H,3-5H2,1-2H3
InChIKeyOCQVLQNEHZUTQW-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.18
Rot. Bonds5

About ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate

ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate (PubChem CID 143768112) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate
PubChem CID143768112
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Nameethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate
SMILESCCCn1c(C=O)cc(C(=O)OCC)c1S
InChIInChI=1S/C11H15NO3S/c1-3-5-12-8(7-13)6-9(10(12)16)11(14)15-4-2/h6-7,16H,3-5H2,1-2H3
InChIKeyOCQVLQNEHZUTQW-UHFFFAOYSA-N
XLogP2.18
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 4-hydroxy-2-methyl-6-oxo-1-propylpyridine-3-carboxylate
CID 58307485
ethyl 5-methyl-1-propylbenzimidazole-2-carboxylate
CID 55189984
ethyl 2-formyl-6-hydroxyindolizine-7-carboxylate
CID 166064916
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 1-amino-5-formylpyrrole-2-carboxylate
CID 137367564
ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
CID 55189985
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate (CID 143768112) is ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate is CCCn1c(C=O)cc(C(=O)OCC)c1S.
What is the InChIKey of ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate?
The InChIKey is OCQVLQNEHZUTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-5-12-8(7-13)6-9(10(12)16)11(14)15-4-2/h6-7,16H,3-5H2,1-2H3.
What are the key properties of ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate?
ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate has a molecular weight of 241.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate is sourced from PubChem (CID 143768112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).