4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one

C12H13NOS — CID 168501340

IUPAC4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(C)s2)C1
InChIInChI=1S/C12H13NOS/c1-3-10-6-12(14)13(7-10)8-11-5-4-9(2)15-11/h1,4-5,10H,6-8H2,2H3
InChIKeyKGQDIQOAYUGYHW-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.04
Rot. Bonds2

About 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one (PubChem CID 168501340) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
PubChem CID168501340
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(C)s2)C1
InChIInChI=1S/C12H13NOS/c1-3-10-6-12(14)13(7-10)8-11-5-4-9(2)15-11/h1,4-5,10H,6-8H2,2H3
InChIKeyKGQDIQOAYUGYHW-UHFFFAOYSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168507984
1-[(5-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717902
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-N,N-dimethylacetamide
CID 168500605
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one (CID 168501340) is 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc(C)s2)C1.
What is the InChIKey of 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is KGQDIQOAYUGYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-10-6-12(14)13(7-10)8-11-5-4-9(2)15-11/h1,4-5,10H,6-8H2,2H3.
What are the key properties of 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 219.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168501340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).