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

C18H22Br2N2O2S4 — CID 53324064

IUPAC1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1sccc1Br)c1sccc1Br
InChIInChI=1S/C18H22Br2N2O2S4/c19-13-3-9-25-17(13)15(23)1-5-21-7-11-27-28-12-8-22-6-2-16(24)18-14(20)4-10-26-18/h3-4,9-10,21-22H,1-2,5-8,11-12H2
InChIKeyCPALXITWMYBVGC-UHFFFAOYSA-N
MW586.46 g/mol
LogP5.74
Rot. Bonds15

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

1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 53324064) has the molecular formula C18H22Br2N2O2S4 and a molecular weight of 586.46 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID53324064
Molecular FormulaC18H22Br2N2O2S4
Molecular Weight586.46 g/mol
Exact Mass583.89
IUPAC Name1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1sccc1Br)c1sccc1Br
InChIInChI=1S/C18H22Br2N2O2S4/c19-13-3-9-25-17(13)15(23)1-5-21-7-11-27-28-12-8-22-6-2-16(24)18-14(20)4-10-26-18/h3-4,9-10,21-22H,1-2,5-8,11-12H2
InChIKeyCPALXITWMYBVGC-UHFFFAOYSA-N
XLogP5.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 55.74
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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Related Compounds

1-(5-Iodothiophen-2-yl)-3-[2-[2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 52921246
Methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 52921175
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-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 52921177
3-[2-[2-[(3-Oxo-3-thiophen-2-ylpropyl)amino]ethyldisulfanyl]ethylamino]-1-thiophen-2-ylpropan-1-one
CID 53318693
Methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 53322594
Methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53325214
3-Amino-1-thiophen-2-ylpropan-1-one
CID 67612327
1-(5-Bromothiophen-2-yl)-3-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]-(2-hydroxyethyl)amino]ethylamino]propan-1-one
CID 69915872
1-(5-Bromothiophen-2-yl)-3-(butylamino)propan-1-one
CID 69915959
3-[4-Aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one
CID 70926054
1-(3-Bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one
CID 70926543

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 53324064) is 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1sccc1Br)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is CPALXITWMYBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O2S4/c19-13-3-9-25-17(13)15(23)1-5-21-7-11-27-28-12-8-22-6-2-16(24)18-14(20)4-10-26-18/h3-4,9-10,21-22H,1-2,5-8,11-12H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one has a molecular weight of 586.46 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 53324064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).