3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one

C18H22I2N2O2S4 — CID 89106578

IUPAC3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one
SMILESNCCSSCCN(CCC(=O)c1ccc(I)s1)CCC(=O)c1ccc(I)s1
InChIInChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-8-22(10-12-26-25-11-7-21)9-6-14(24)16-2-4-18(20)28-16/h1-4H,5-12,21H2
InChIKeyKEIBJCHSGUUZIE-UHFFFAOYSA-N
MW680.46 g/mol
LogP5.51
Rot. Bonds14

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

3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one (PubChem CID 89106578) has the molecular formula C18H22I2N2O2S4 and a molecular weight of 680.46 g/mol. Its IUPAC name is 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one
PubChem CID89106578
Molecular FormulaC18H22I2N2O2S4
Molecular Weight680.46 g/mol
Exact Mass679.87
IUPAC Name3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one
SMILESNCCSSCCN(CCC(=O)c1ccc(I)s1)CCC(=O)c1ccc(I)s1
InChIInChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-8-22(10-12-26-25-11-7-21)9-6-14(24)16-2-4-18(20)28-16/h1-4H,5-12,21H2
InChIKeyKEIBJCHSGUUZIE-UHFFFAOYSA-N
XLogP5.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one (CID 89106578) is 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one is NCCSSCCN(CCC(=O)c1ccc(I)s1)CCC(=O)c1ccc(I)s1.
What is the InChIKey of 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one?
The InChIKey is KEIBJCHSGUUZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22I2N2O2S4/c19-17-3-1-15(27-17)13(23)5-8-22(10-12-26-25-11-7-21)9-6-14(24)16-2-4-18(20)28-16/h1-4H,5-12,21H2.
What are the key properties of 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one?
3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one has a molecular weight of 680.46 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyldisulfanyl)ethyl-[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-1-(5-iodothiophen-2-yl)propan-1-one is sourced from PubChem (CID 89106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).