2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)

C24H30Cl2N3O4S2Tc — CID 11104277

IUPAC2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C24H33Cl2N3O3S2.O.Tc/c1-32-24(31)23-18(16-3-5-19(25)20(26)13-16)14-17-4-6-21(23)29(17)9-2-8-28(10-12-34)15-22(30)27-7-11-33;;/h3,5,13,17,21H,2,4,6-12,14-15H2,1H3,(H3,27,30,33,34);;/q;;+3/p-3/t17-,21+;;/m0../s1/i;;1+1
InChIKeyMVIACNHQTNFZAO-ZZMGXFMGSA-K
MW658.47 g/mol
LogP3.72
Rot. Bonds12

About 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)

2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) (PubChem CID 11104277) has the molecular formula C24H30Cl2N3O4S2Tc and a molecular weight of 658.47 g/mol. Its IUPAC name is 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+).

Molecular Properties

Compound Name2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
PubChem CID11104277
Molecular FormulaC24H30Cl2N3O4S2Tc
Molecular Weight658.47 g/mol
Exact Mass657.01
IUPAC Name2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
SMILESCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3]
InChIInChI=1S/C24H33Cl2N3O3S2.O.Tc/c1-32-24(31)23-18(16-3-5-19(25)20(26)13-16)14-17-4-6-21(23)29(17)9-2-8-28(10-12-34)15-22(30)27-7-11-33;;/h3,5,13,17,21H,2,4,6-12,14-15H2,1H3,(H3,27,30,33,34);;/q;;+3/p-3/t17-,21+;;/m0../s1/i;;1+1
InChIKeyMVIACNHQTNFZAO-ZZMGXFMGSA-K
XLogP3.72
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The IUPAC name of 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) (CID 11104277) is 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+).
What is the SMILES notation for 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The canonical SMILES for 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) is COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=O)[N-]CC[S-].O=[99Tc+3].
What is the InChIKey of 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
The InChIKey is MVIACNHQTNFZAO-ZZMGXFMGSA-K. The full InChI is InChI=1S/C24H33Cl2N3O3S2.O.Tc/c1-32-24(31)23-18(16-3-5-19(25)20(26)13-16)14-17-4-6-21(23)29(17)9-2-8-28(10-12-34)15-22(30)27-7-11-33;;/h3,5,13,17,21H,2,4,6-12,14-15H2,1H3,(H3,27,30,33,34);;/q;;+3/p-3/t17-,21+;;/m0../s1/i;;1+1.
What are the key properties of 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)?
2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) has a molecular weight of 658.47 g/mol, XLogP of 3.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(1R,5S)-3-(3,4-dichlorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+) is sourced from PubChem (CID 11104277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).