ethane;pyrrolidine;thiophene-2-carboxylic acid

C13H25NO2S — CID 156743865

IUPACethane;pyrrolidine;thiophene-2-carboxylic acid
SMILESC1CCNC1.CC.CC.O=C(O)c1cccs1
InChIInChI=1S/C5H4O2S.C4H9N.2C2H6/c6-5(7)4-2-1-3-8-4;1-2-4-5-3-1;2*1-2/h1-3H,(H,6,7);5H,1-4H2;2*1-2H3
InChIKeyJURPYWQIHWRRMO-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.87
Rot. Bonds1

About ethane;pyrrolidine;thiophene-2-carboxylic acid

ethane;pyrrolidine;thiophene-2-carboxylic acid (PubChem CID 156743865) has the molecular formula C13H25NO2S and a molecular weight of 259.42 g/mol. Its IUPAC name is ethane;pyrrolidine;thiophene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;pyrrolidine;thiophene-2-carboxylic acid
PubChem CID156743865
Molecular FormulaC13H25NO2S
Molecular Weight259.42 g/mol
Exact Mass259.16
IUPAC Nameethane;pyrrolidine;thiophene-2-carboxylic acid
SMILESC1CCNC1.CC.CC.O=C(O)c1cccs1
InChIInChI=1S/C5H4O2S.C4H9N.2C2H6/c6-5(7)4-2-1-3-8-4;1-2-4-5-3-1;2*1-2/h1-3H,(H,6,7);5H,1-4H2;2*1-2H3
InChIKeyJURPYWQIHWRRMO-UHFFFAOYSA-N
XLogP3.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;pyrrolidine;thiophene-2-carboxylic acid?
The IUPAC name of ethane;pyrrolidine;thiophene-2-carboxylic acid (CID 156743865) is ethane;pyrrolidine;thiophene-2-carboxylic acid.
What is the SMILES notation for ethane;pyrrolidine;thiophene-2-carboxylic acid?
The canonical SMILES for ethane;pyrrolidine;thiophene-2-carboxylic acid is C1CCNC1.CC.CC.O=C(O)c1cccs1.
What is the InChIKey of ethane;pyrrolidine;thiophene-2-carboxylic acid?
The InChIKey is JURPYWQIHWRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2S.C4H9N.2C2H6/c6-5(7)4-2-1-3-8-4;1-2-4-5-3-1;2*1-2/h1-3H,(H,6,7);5H,1-4H2;2*1-2H3.
What are the key properties of ethane;pyrrolidine;thiophene-2-carboxylic acid?
ethane;pyrrolidine;thiophene-2-carboxylic acid has a molecular weight of 259.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrrolidine;thiophene-2-carboxylic acid is sourced from PubChem (CID 156743865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).