N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide

C17H17NO2S4 — CID 24894780

IUPACN-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C17H17NO2S4/c1-2-22-17(21)23-11-13(19)14-8-9-15(24-14)16(20)18-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,18,20)
InChIKeyTWEPSOCUPBNCHH-UHFFFAOYSA-N
MW395.60 g/mol
LogP4.63
Rot. Bonds7

About N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide

N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide (PubChem CID 24894780) has the molecular formula C17H17NO2S4 and a molecular weight of 395.60 g/mol. Its IUPAC name is N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide
PubChem CID24894780
Molecular FormulaC17H17NO2S4
Molecular Weight395.60 g/mol
Exact Mass395.01
IUPAC NameN-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide
SMILESCCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C17H17NO2S4/c1-2-22-17(21)23-11-13(19)14-8-9-15(24-14)16(20)18-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,18,20)
InChIKeyTWEPSOCUPBNCHH-UHFFFAOYSA-N
XLogP4.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide (CID 24894780) is N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide is CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide?
The InChIKey is TWEPSOCUPBNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S4/c1-2-22-17(21)23-11-13(19)14-8-9-15(24-14)16(20)18-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,18,20).
What are the key properties of N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide?
N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide has a molecular weight of 395.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(2-ethylsulfanylcarbothioylsulfanylacetyl)thiophene-2-carboxamide is sourced from PubChem (CID 24894780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).