2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide

C19H21NO3S4 — CID 24895116

IUPAC2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
InChIInChI=1S/C19H21NO3S4/c1-2-25-19(24)26-13-16(21)17-9-8-15(27-17)12-18(22)20-10-11-23-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,22)
InChIKeyWJUOYRHRYZIBNE-UHFFFAOYSA-N
MW439.65 g/mol
LogP4.44
Rot. Bonds10

About 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide

2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 24895116) has the molecular formula C19H21NO3S4 and a molecular weight of 439.65 g/mol. Its IUPAC name is 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID24895116
Molecular FormulaC19H21NO3S4
Molecular Weight439.65 g/mol
Exact Mass439.04
IUPAC Name2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide
SMILESCCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
InChIInChI=1S/C19H21NO3S4/c1-2-25-19(24)26-13-16(21)17-9-8-15(27-17)12-18(22)20-10-11-23-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,22)
InChIKeyWJUOYRHRYZIBNE-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide (CID 24895116) is 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide is CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1.
What is the InChIKey of 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is WJUOYRHRYZIBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S4/c1-2-25-19(24)26-13-16(21)17-9-8-15(27-17)12-18(22)20-10-11-23-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,22).
What are the key properties of 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide?
2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 439.65 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophen-2-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 24895116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).