2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium

C23H30N4O3ReS2-4 — CID 56964468

IUPAC2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium
SMILESCNc1ccc(-c2cc3cc(OCCCN(CC[S-])CCNCC[S-])ccc3o2)cn1.[O-2].[Re]
InChIInChI=1S/C23H32N4O2S2.O.Re/c1-24-23-6-3-18(17-26-23)22-16-19-15-20(4-5-21(19)29-22)28-12-2-9-27(11-14-31)10-7-25-8-13-30;;/h3-6,15-17,25,30-31H,2,7-14H2,1H3,(H,24,26);;/q;-2;/p-2
InChIKeyJMZWHDBMVLFOAQ-UHFFFAOYSA-L
MW660.86 g/mol
LogP3.17
Rot. Bonds14

About 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium

2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium (PubChem CID 56964468) has the molecular formula C23H30N4O3ReS2-4 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium.

Molecular Properties

Compound Name2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium
PubChem CID56964468
Molecular FormulaC23H30N4O3ReS2-4
Molecular Weight660.86 g/mol
Exact Mass661.13
IUPAC Name2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium
SMILESCNc1ccc(-c2cc3cc(OCCCN(CC[S-])CCNCC[S-])ccc3o2)cn1.[O-2].[Re]
InChIInChI=1S/C23H32N4O2S2.O.Re/c1-24-23-6-3-18(17-26-23)22-16-19-15-20(4-5-21(19)29-22)28-12-2-9-27(11-14-31)10-7-25-8-13-30;;/h3-6,15-17,25,30-31H,2,7-14H2,1H3,(H,24,26);;/q;-2;/p-2
InChIKeyJMZWHDBMVLFOAQ-UHFFFAOYSA-L
XLogP3.17
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium?
The IUPAC name of 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium (CID 56964468) is 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium.
What is the SMILES notation for 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium?
The canonical SMILES for 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium is CNc1ccc(-c2cc3cc(OCCCN(CC[S-])CCNCC[S-])ccc3o2)cn1.[O-2].[Re].
What is the InChIKey of 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium?
The InChIKey is JMZWHDBMVLFOAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32N4O2S2.O.Re/c1-24-23-6-3-18(17-26-23)22-16-19-15-20(4-5-21(19)29-22)28-12-2-9-27(11-14-31)10-7-25-8-13-30;;/h3-6,15-17,25,30-31H,2,7-14H2,1H3,(H,24,26);;/q;-2;/p-2.
What are the key properties of 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium?
2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium has a molecular weight of 660.86 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2-[6-(methylamino)-3-pyridinyl]-1-benzofuran-5-yl]oxy]propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxygen(2-);rhenium is sourced from PubChem (CID 56964468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).