3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one

C18H24N2O2S4 — CID 89106741

IUPAC3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESNCCSSCCN(CCC(=O)c1cccs1)CCC(=O)c1cccs1
InChIInChI=1S/C18H24N2O2S4/c19-7-13-25-26-14-10-20(8-5-15(21)17-3-1-11-23-17)9-6-16(22)18-4-2-12-24-18/h1-4,11-12H,5-10,13-14,19H2
InChIKeyMHJYZCLIKMLKLP-UHFFFAOYSA-N
MW428.67 g/mol
LogP4.30
Rot. Bonds14

About 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one

3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one (PubChem CID 89106741) has the molecular formula C18H24N2O2S4 and a molecular weight of 428.67 g/mol. Its IUPAC name is 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one
PubChem CID89106741
Molecular FormulaC18H24N2O2S4
Molecular Weight428.67 g/mol
Exact Mass428.07
IUPAC Name3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESNCCSSCCN(CCC(=O)c1cccs1)CCC(=O)c1cccs1
InChIInChI=1S/C18H24N2O2S4/c19-7-13-25-26-14-10-20(8-5-15(21)17-3-1-11-23-17)9-6-16(22)18-4-2-12-24-18/h1-4,11-12H,5-10,13-14,19H2
InChIKeyMHJYZCLIKMLKLP-UHFFFAOYSA-N
XLogP4.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one (CID 89106741) is 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one is NCCSSCCN(CCC(=O)c1cccs1)CCC(=O)c1cccs1.
What is the InChIKey of 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one?
The InChIKey is MHJYZCLIKMLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S4/c19-7-13-25-26-14-10-20(8-5-15(21)17-3-1-11-23-17)9-6-16(22)18-4-2-12-24-18/h1-4,11-12H,5-10,13-14,19H2.
What are the key properties of 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one?
3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one has a molecular weight of 428.67 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyldisulfanyl)ethyl-(3-oxo-3-thiophen-2-ylpropyl)amino]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 89106741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).