2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile

C11H8N2OS — CID 168502570

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
SMILESC#CC1CC(=O)N(c2sccc2C#N)C1
InChIInChI=1S/C11H8N2OS/c1-2-8-5-10(14)13(7-8)11-9(6-12)3-4-15-11/h1,3-4,8H,5,7H2
InChIKeyCTZIHBNJIHNDPW-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.61
Rot. Bonds1

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile

2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile (PubChem CID 168502570) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
PubChem CID168502570
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
SMILESC#CC1CC(=O)N(c2sccc2C#N)C1
InChIInChI=1S/C11H8N2OS/c1-2-8-5-10(14)13(7-8)11-9(6-12)3-4-15-11/h1,3-4,8H,5,7H2
InChIKeyCTZIHBNJIHNDPW-UHFFFAOYSA-N
XLogP1.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168502566
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 168502484
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
CID 168502345
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
CID 168502942

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile (CID 168502570) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile is C#CC1CC(=O)N(c2sccc2C#N)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile?
The InChIKey is CTZIHBNJIHNDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c1-2-8-5-10(14)13(7-8)11-9(6-12)3-4-15-11/h1,3-4,8H,5,7H2.
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile has a molecular weight of 216.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 168502570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).