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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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).