3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine

C11H16ClNS — CID 79427011

IUPAC3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine
SMILESCCC1NC(C)CC1c1cc(Cl)cs1
InChIInChI=1S/C11H16ClNS/c1-3-10-9(4-7(2)13-10)11-5-8(12)6-14-11/h5-7,9-10,13H,3-4H2,1-2H3
InChIKeyXAEAJJPNEGGDIV-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.65
Rot. Bonds2

About 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine

3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine (PubChem CID 79427011) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine
PubChem CID79427011
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine
SMILESCCC1NC(C)CC1c1cc(Cl)cs1
InChIInChI=1S/C11H16ClNS/c1-3-10-9(4-7(2)13-10)11-5-8(12)6-14-11/h5-7,9-10,13H,3-4H2,1-2H3
InChIKeyXAEAJJPNEGGDIV-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine (CID 79427011) is 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine is CCC1NC(C)CC1c1cc(Cl)cs1.
What is the InChIKey of 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine?
The InChIKey is XAEAJJPNEGGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-3-10-9(4-7(2)13-10)11-5-8(12)6-14-11/h5-7,9-10,13H,3-4H2,1-2H3.
What are the key properties of 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine?
3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine has a molecular weight of 229.78 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorothiophen-2-yl)-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 79427011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).