2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide

C12H16N2O2S — CID 131935810

IUPAC2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#CCO)s1
InChIInChI=1S/C12H16N2O2S/c1-14(2)12(16)9-13-8-11-6-5-10(17-11)4-3-7-15/h5-6,13,15H,7-9H2,1-2H3
InChIKeyWOAIGSDEYWRFNI-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.27
Rot. Bonds4

About 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide

2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide (PubChem CID 131935810) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide
PubChem CID131935810
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#CCO)s1
InChIInChI=1S/C12H16N2O2S/c1-14(2)12(16)9-13-8-11-6-5-10(17-11)4-3-7-15/h5-6,13,15H,7-9H2,1-2H3
InChIKeyWOAIGSDEYWRFNI-UHFFFAOYSA-N
XLogP0.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide (CID 131935810) is 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CNCc1ccc(C#CCO)s1.
What is the InChIKey of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide?
The InChIKey is WOAIGSDEYWRFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14(2)12(16)9-13-8-11-6-5-10(17-11)4-3-7-15/h5-6,13,15H,7-9H2,1-2H3.
What are the key properties of 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide?
2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide has a molecular weight of 252.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 131935810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).