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

C18H22Cl2N2O2S4 — CID 53322636

IUPAC1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1
InChIInChI=1S/C18H22Cl2N2O2S4/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
InChIKeyUEKJIDKEHKNPLE-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.52
Rot. Bonds15

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

1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (PubChem CID 53322636) has the molecular formula C18H22Cl2N2O2S4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
PubChem CID53322636
Molecular FormulaC18H22Cl2N2O2S4
Molecular Weight497.56 g/mol
Exact Mass495.99
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one
SMILESO=C(CCNCCSSCCNCCC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1
InChIInChI=1S/C18H22Cl2N2O2S4/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
InChIKeyUEKJIDKEHKNPLE-UHFFFAOYSA-N
XLogP5.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.52
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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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-chlorothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53317397
Methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 53318692
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-(1,3-thiazolidin-3-yl)propan-1-one
CID 19905256
2-(Butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 20155498
2-(Butan-2-ylamino)-1-(5-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 20155505
3-(Butan-2-ylamino)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 56995654
3-(Butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one
CID 57015588
1-(5-Chlorothiophen-2-yl)-3-(propylamino)propan-1-one
CID 57165929
1-(5-Chlorothiophen-2-yl)-3-(propan-2-ylamino)propan-1-one
CID 57312780
1-(5-Chlorothiophen-2-yl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 70348492

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one (CID 53322636) is 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is O=C(CCNCCSSCCNCCC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
The InChIKey is UEKJIDKEHKNPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2S4/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-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one has a molecular weight of 497.56 g/mol, XLogP of 5.52, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[2-[2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propan-1-one is sourced from PubChem (CID 53322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).