N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide

C16H14N2O3S — CID 13217663

IUPACN-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide
SMILESN#Cc1cc(NC(=O)Cc2cccs2)ccc1OCC1CO1
InChIInChI=1S/C16H14N2O3S/c17-8-11-6-12(3-4-15(11)21-10-13-9-20-13)18-16(19)7-14-2-1-5-22-14/h1-6,13H,7,9-10H2,(H,18,19)
InChIKeyFRQMGIXQXDXOLE-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.58
Rot. Bonds6

About N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide

N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 13217663) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide
PubChem CID13217663
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide
SMILESN#Cc1cc(NC(=O)Cc2cccs2)ccc1OCC1CO1
InChIInChI=1S/C16H14N2O3S/c17-8-11-6-12(3-4-15(11)21-10-13-9-20-13)18-16(19)7-14-2-1-5-22-14/h1-6,13H,7,9-10H2,(H,18,19)
InChIKeyFRQMGIXQXDXOLE-UHFFFAOYSA-N
XLogP2.58
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide (CID 13217663) is N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide is N#Cc1cc(NC(=O)Cc2cccs2)ccc1OCC1CO1.
What is the InChIKey of N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is FRQMGIXQXDXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c17-8-11-6-12(3-4-15(11)21-10-13-9-20-13)18-16(19)7-14-2-1-5-22-14/h1-6,13H,7,9-10H2,(H,18,19).
What are the key properties of N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide?
N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 314.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(oxiran-2-ylmethoxy)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 13217663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).