1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

C18H22I2N2O2S4 — CID 52921246

IUPAC1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(I)s1)c1ccc(I)s1
InChIInChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-7-21-9-11-25-26-12-10-22-8-6-14(24)16-2-4-18(20)28-16/h1-4,21-22H,5-12H2
InChIKeyOWIFZSZFRQAORW-UHFFFAOYSA-N
MW680.46 g/mol
LogP5.43
Rot. Bonds15

About 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one

1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 52921246) has the molecular formula C18H22I2N2O2S4 and a molecular weight of 680.46 g/mol. Its IUPAC name is 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID52921246
Molecular FormulaC18H22I2N2O2S4
Molecular Weight680.46 g/mol
Exact Mass679.87
IUPAC Name1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(I)s1)c1ccc(I)s1
InChIInChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-7-21-9-11-25-26-12-10-22-8-6-14(24)16-2-4-18(20)28-16/h1-4,21-22H,5-12H2
InChIKeyOWIFZSZFRQAORW-UHFFFAOYSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.46
LogP ≤ 55.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53325264
1-(5-Bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 52921176
Methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 52921178
3-[2-[2-[(3-Oxo-3-thiophen-2-ylpropyl)amino]ethyldisulfanyl]ethylamino]-1-thiophen-2-ylpropan-1-one
CID 53318693
1-(5-Chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 53322636
1-(3-Bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 53324064
3,3'-(Methylimino)bis[1-(thiophen-2-yl)propan-1-one]
CID 2064475
3-(Ethylamino)-1-(thiophen-2-yl)propan-1-one
CID 10464976
3-Amino-1-thiophen-2-ylpropan-1-one
CID 67612327
3-(Prop-2-enylamino)-1-thiophen-2-ylpropan-1-one
CID 70416051
Methyl 3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]butanoate
CID 88051113
3-[4-Aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one
CID 89106526

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 52921246) is 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1ccc(I)s1)c1ccc(I)s1.
What is the InChIKey of 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is OWIFZSZFRQAORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-7-21-9-11-25-26-12-10-22-8-6-14(24)16-2-4-18(20)28-16/h1-4,21-22H,5-12H2.
What are the key properties of 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one has a molecular weight of 680.46 g/mol, XLogP of 5.43, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 52921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).