[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate

C22H16N6O2S — CID 138515355

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1
InChIInChI=1S/C22H16N6O2S/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-11,20,24H,(H2,25,28)(H,26,29)/b24-19+
InChIKeyHJCYGPFKWNIAIE-LYBHJNIJSA-N
MW428.48 g/mol
LogP3.09
Rot. Bonds3

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate (PubChem CID 138515355) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
PubChem CID138515355
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1
InChIInChI=1S/C22H16N6O2S/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-11,20,24H,(H2,25,28)(H,26,29)/b24-19+
InChIKeyHJCYGPFKWNIAIE-LYBHJNIJSA-N
XLogP3.09
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate (CID 138515355) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C#N)s1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
The InChIKey is HJCYGPFKWNIAIE-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H16N6O2S/c23-12-14-10-11-17(31-14)19(24)30-22(25)28-20-21(29)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-11,20,24H,(H2,25,28)(H,26,29)/b24-19+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate has a molecular weight of 428.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-cyanothiophene-2-carboximidate is sourced from PubChem (CID 138515355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).