[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone

C13H16N2O2S — CID 103537061

IUPAC[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C13H16N2O2S/c1-17-11-4-7-15(9-11)13(16)12-10(3-2-6-14)5-8-18-12/h5,8,11H,4,6-7,9,14H2,1H3
InChIKeyLTDHTMDHYPPRSH-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.92
Rot. Bonds2

About [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone

[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103537061) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103537061
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C13H16N2O2S/c1-17-11-4-7-15(9-11)13(16)12-10(3-2-6-14)5-8-18-12/h5,8,11H,4,6-7,9,14H2,1H3
InChIKeyLTDHTMDHYPPRSH-UHFFFAOYSA-N
XLogP0.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537075
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 63799334
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 107524914
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745174
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
[3-(3-aminoprop-1-ynyl)-4-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964074
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 63799867
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 63798506

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone (CID 103537061) is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2sccc2C#CCN)C1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is LTDHTMDHYPPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-11-4-7-15(9-11)13(16)12-10(3-2-6-14)5-8-18-12/h5,8,11H,4,6-7,9,14H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 264.35 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103537061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).