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

C20H14N2O2S2Se — CID 51033234

IUPACmethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
SMILESC[Se]/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H14N2O2S2Se/c1-27-20(21-18(23)16-10-12-6-2-4-8-14(12)25-16)22-19(24)17-11-13-7-3-5-9-15(13)26-17/h2-11H,1H3,(H,21,22,23,24)
InChIKeyFBWDGCMWZSQICH-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.79
Rot. Bonds3

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

methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate (PubChem CID 51033234) has the molecular formula C20H14N2O2S2Se and a molecular weight of 457.44 g/mol. Its IUPAC name is methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate.

Molecular Properties

Compound Namemethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
PubChem CID51033234
Molecular FormulaC20H14N2O2S2Se
Molecular Weight457.44 g/mol
Exact Mass457.97
IUPAC Namemethyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate
SMILESC[Se]/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C20H14N2O2S2Se/c1-27-20(21-18(23)16-10-12-6-2-4-8-14(12)25-16)22-19(24)17-11-13-7-3-5-9-15(13)26-17/h2-11H,1H3,(H,21,22,23,24)
InChIKeyFBWDGCMWZSQICH-UHFFFAOYSA-N
XLogP4.79
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.79
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 methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The IUPAC name of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate (CID 51033234) is methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate.
What is the SMILES notation for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The canonical SMILES for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate is C[Se]/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
The InChIKey is FBWDGCMWZSQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S2Se/c1-27-20(21-18(23)16-10-12-6-2-4-8-14(12)25-16)22-19(24)17-11-13-7-3-5-9-15(13)26-17/h2-11H,1H3,(H,21,22,23,24).
What are the key properties of methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate?
methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate has a molecular weight of 457.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(1-benzothiophene-2-carbonyl)carbamimidoselenoate is sourced from PubChem (CID 51033234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).