5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one

C11H14ClNOS — CID 104687431

IUPAC5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one
SMILESCCC1(Cc2cc(Cl)cs2)CCC(=O)N1
InChIInChI=1S/C11H14ClNOS/c1-2-11(4-3-10(14)13-11)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3,(H,13,14)
InChIKeyNJGMSAHNRUHKDI-UHFFFAOYSA-N
MW243.76 g/mol
LogP3.00
Rot. Bonds3

About 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one

5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one (PubChem CID 104687431) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one
PubChem CID104687431
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one
SMILESCCC1(Cc2cc(Cl)cs2)CCC(=O)N1
InChIInChI=1S/C11H14ClNOS/c1-2-11(4-3-10(14)13-11)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3,(H,13,14)
InChIKeyNJGMSAHNRUHKDI-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one?
The IUPAC name of 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one (CID 104687431) is 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one.
What is the SMILES notation for 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one?
The canonical SMILES for 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one is CCC1(Cc2cc(Cl)cs2)CCC(=O)N1.
What is the InChIKey of 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one?
The InChIKey is NJGMSAHNRUHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-2-11(4-3-10(14)13-11)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one?
5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one has a molecular weight of 243.76 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorothiophen-2-yl)methyl]-5-ethylpyrrolidin-2-one is sourced from PubChem (CID 104687431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).