[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C14H18N2O2S — CID 102787091

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2csc(C#CCN)c2)C1CO
InChIInChI=1S/C14H18N2O2S/c1-10-4-6-16(13(10)8-17)14(18)11-7-12(19-9-11)3-2-5-15/h7,9-10,13,17H,4-6,8,15H2,1H3
InChIKeyVZGLELHYKLDXGQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.90
Rot. Bonds2

About [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102787091) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102787091
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2csc(C#CCN)c2)C1CO
InChIInChI=1S/C14H18N2O2S/c1-10-4-6-16(13(10)8-17)14(18)11-7-12(19-9-11)3-2-5-15/h7,9-10,13,17H,4-6,8,15H2,1H3
InChIKeyVZGLELHYKLDXGQ-UHFFFAOYSA-N
XLogP0.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one
CID 79683871
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
CID 79684118
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 79684258
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935056
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79684116

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102787091) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2csc(C#CCN)c2)C1CO.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is VZGLELHYKLDXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-4-6-16(13(10)8-17)14(18)11-7-12(19-9-11)3-2-5-15/h7,9-10,13,17H,4-6,8,15H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 278.38 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102787091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).