[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

C14H16N2OS — CID 63799867

IUPAC[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESNCC#Cc1ccsc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C14H16N2OS/c15-6-1-2-11-5-7-18-13(11)14(17)16-9-10-3-4-12(16)8-10/h5,7,10,12H,3-4,6,8-9,15H2
InChIKeyNZKSSKGWYXVPAY-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.68
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 63799867) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID63799867
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESNCC#Cc1ccsc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C14H16N2OS/c15-6-1-2-11-5-7-18-13(11)14(17)16-9-10-3-4-12(16)8-10/h5,7,10,12H,3-4,6,8-9,15H2
InChIKeyNZKSSKGWYXVPAY-UHFFFAOYSA-N
XLogP1.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 63799867) is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is NCC#Cc1ccsc1C(=O)N1CC2CCC1C2.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is NZKSSKGWYXVPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-6-1-2-11-5-7-18-13(11)14(17)16-9-10-3-4-12(16)8-10/h5,7,10,12H,3-4,6,8-9,15H2.
What are the key properties of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 260.36 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 63799867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).