1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

C26H28N2O2S4 — CID 52921247

IUPAC1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C26H28N2O2S4/c29-21(25-17-19-5-1-3-7-23(19)33-25)9-11-27-13-15-31-32-16-14-28-12-10-22(30)26-18-20-6-2-4-8-24(20)34-26/h1-8,17-18,27-28H,9-16H2
InChIKeyQEKIHQATVRXOGZ-UHFFFAOYSA-N
MW528.79 g/mol
LogP6.52
Rot. Bonds15

About 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 52921247) has the molecular formula C26H28N2O2S4 and a molecular weight of 528.79 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID52921247
Molecular FormulaC26H28N2O2S4
Molecular Weight528.79 g/mol
Exact Mass528.10
IUPAC Name1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C26H28N2O2S4/c29-21(25-17-19-5-1-3-7-23(19)33-25)9-11-27-13-15-31-32-16-14-28-12-10-22(30)26-18-20-6-2-4-8-24(20)34-26/h1-8,17-18,27-28H,9-16H2
InChIKeyQEKIHQATVRXOGZ-UHFFFAOYSA-N
XLogP6.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 56.52
H-Bond Donors ≤ 52
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 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 52921247) is 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1cc2ccccc2s1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is QEKIHQATVRXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S4/c29-21(25-17-19-5-1-3-7-23(19)33-25)9-11-27-13-15-31-32-16-14-28-12-10-22(30)26-18-20-6-2-4-8-24(20)34-26/h1-8,17-18,27-28H,9-16H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one has a molecular weight of 528.79 g/mol, XLogP of 6.52, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-[2-[2-[[3-(1-benzothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 52921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).