[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone

C13H16N2OS2 — CID 79684118

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C13H16N2OS2/c1-10-8-17-6-5-15(10)13(16)11-7-12(18-9-11)3-2-4-14/h7,9-10H,4-6,8,14H2,1H3
InChIKeySYEIBWGTKZVXMI-UHFFFAOYSA-N
MW280.42 g/mol
LogP1.64
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 79684118) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
PubChem CID79684118
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C13H16N2OS2/c1-10-8-17-6-5-15(10)13(16)11-7-12(18-9-11)3-2-4-14/h7,9-10H,4-6,8,14H2,1H3
InChIKeySYEIBWGTKZVXMI-UHFFFAOYSA-N
XLogP1.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
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]-(3-methylthiomorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone (CID 79684118) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1csc(C#CCN)c1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is SYEIBWGTKZVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-10-8-17-6-5-15(10)13(16)11-7-12(18-9-11)3-2-4-14/h7,9-10H,4-6,8,14H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 280.42 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 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]-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 79684118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).