4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile

C18H14N2OS — CID 155961905

IUPAC4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile
SMILESC#Cc1ccc(C2CCCN2C(=O)c2cscc2C#N)cc1
InChIInChI=1S/C18H14N2OS/c1-2-13-5-7-14(8-6-13)17-4-3-9-20(17)18(21)16-12-22-11-15(16)10-19/h1,5-8,11-12,17H,3-4,9H2
InChIKeyLENRCGRHUYCAQT-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.58
Rot. Bonds2

About 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile

4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile (PubChem CID 155961905) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile
PubChem CID155961905
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile
SMILESC#Cc1ccc(C2CCCN2C(=O)c2cscc2C#N)cc1
InChIInChI=1S/C18H14N2OS/c1-2-13-5-7-14(8-6-13)17-4-3-9-20(17)18(21)16-12-22-11-15(16)10-19/h1,5-8,11-12,17H,3-4,9H2
InChIKeyLENRCGRHUYCAQT-UHFFFAOYSA-N
XLogP3.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.58
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

(3-chloro-2-pyridinyl)-[2-(4-ethynylphenyl)pyrrolidin-1-yl]methanone
CID 155961901
[2-(4-ethynylphenyl)pyrrolidin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 155960376
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 94617936
4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 166193513
2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 126482568
(5-iodothiophen-3-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 78949928
2-[3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]benzonitrile
CID 146230062
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
4-[1-(2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 57440481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile?
The IUPAC name of 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile (CID 155961905) is 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile?
The canonical SMILES for 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile is C#Cc1ccc(C2CCCN2C(=O)c2cscc2C#N)cc1.
What is the InChIKey of 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile?
The InChIKey is LENRCGRHUYCAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-2-13-5-7-14(8-6-13)17-4-3-9-20(17)18(21)16-12-22-11-15(16)10-19/h1,5-8,11-12,17H,3-4,9H2.
What are the key properties of 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile?
4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethynylphenyl)pyrrolidine-1-carbonyl]thiophene-3-carbonitrile is sourced from PubChem (CID 155961905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).