benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate

C26H18N2O2S2Se — CID 51033235

IUPACbenzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
SMILESO=C(/N=C(/NC(=O)c1cc2ccccc2s1)[Se]Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C26H18N2O2S2Se/c29-24(22-14-18-10-4-6-12-20(18)31-22)27-26(33-16-17-8-2-1-3-9-17)28-25(30)23-15-19-11-5-7-13-21(19)32-23/h1-15H,16H2,(H,27,28,29,30)
InChIKeyFYFKXSUVROYVEX-UHFFFAOYSA-N
MW533.54 g/mol
LogP5.95
Rot. Bonds5

About benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate

benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate (PubChem CID 51033235) has the molecular formula C26H18N2O2S2Se and a molecular weight of 533.54 g/mol. Its IUPAC name is benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate.

Molecular Properties

Compound Namebenzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
PubChem CID51033235
Molecular FormulaC26H18N2O2S2Se
Molecular Weight533.54 g/mol
Exact Mass534.00
IUPAC Namebenzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
SMILESO=C(/N=C(/NC(=O)c1cc2ccccc2s1)[Se]Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C26H18N2O2S2Se/c29-24(22-14-18-10-4-6-12-20(18)31-22)27-26(33-16-17-8-2-1-3-9-17)28-25(30)23-15-19-11-5-7-13-21(19)32-23/h1-15H,16H2,(H,27,28,29,30)
InChIKeyFYFKXSUVROYVEX-UHFFFAOYSA-N
XLogP5.95
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The IUPAC name of benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate (CID 51033235) is benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate.
What is the SMILES notation for benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The canonical SMILES for benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate is O=C(/N=C(/NC(=O)c1cc2ccccc2s1)[Se]Cc1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The InChIKey is FYFKXSUVROYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2S2Se/c29-24(22-14-18-10-4-6-12-20(18)31-22)27-26(33-16-17-8-2-1-3-9-17)28-25(30)23-15-19-11-5-7-13-21(19)32-23/h1-15H,16H2,(H,27,28,29,30).
What are the key properties of benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate has a molecular weight of 533.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate is sourced from PubChem (CID 51033235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).