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

C18H22Br2N2O2S4 — CID 52921176

IUPAC1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C18H22Br2N2O2S4/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
InChIKeyCFFSTIJRXAXRKD-UHFFFAOYSA-N
MW586.46 g/mol
LogP5.74
Rot. Bonds15

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

1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 52921176) has the molecular formula C18H22Br2N2O2S4 and a molecular weight of 586.46 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID52921176
Molecular FormulaC18H22Br2N2O2S4
Molecular Weight586.46 g/mol
Exact Mass583.89
IUPAC Name1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C18H22Br2N2O2S4/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
InChIKeyCFFSTIJRXAXRKD-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
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
1-(3-Bromothiophen-2-yl)-3-[2-[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
CID 53324064
5-bromo-N-[6-[(5-bromothiophene-2-carbonyl)amino]hexyl]thiophene-2-carboxamide
CID 4989136
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
5-bromo-N-[4-[3-[(5-bromothiophene-2-carbonyl)amino]propylamino]butyl]thiophene-2-carboxamide
CID 145951692
3-Amino-1-thiophen-2-ylpropan-1-one
CID 67612327
Methyl 3-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methylsulfanylbutanoate
CID 69915782
1-(5-Bromothiophen-2-yl)-3-(ethylamino)propan-1-one
CID 69915855

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 52921176) is 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is CFFSTIJRXAXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O2S4/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-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-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-(5-bromothiophen-2-yl)-3-[2-[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 52921176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).