[(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

C26H24F3N7O3S — CID 137315022

About [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

[(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 137315022) has the molecular formula C26H24F3N7O3S and a molecular weight of 571.59 g/mol. Its IUPAC name is [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 137315022
• Molecular Formula: C26H24F3N7O3S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.16
• IUPAC Name: [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2cc(C)sc2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1
• InChI: InChI=1S/C26H24F3N7O3S/c1-14-11-17-19(15-5-3-2-4-6-15)33-22(23(37)35-24(17)40-14)34-25(31)39-21(30)20-18(36-7-9-38-10-8-36)12-16(13-32-20)26(27,28)29/h2-6,11-13,22,30H,7-10H2,1H3,(H2,31,34)(H,35,37)/b30-21+
• InChIKey: QKJYYELEGLQAAK-MWAVMZGNSA-N
• XLogP: 3.78
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (CID 137315022) is [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.

What is the SMILES notation for [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The canonical SMILES for [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2cc(C)sc2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1.

What is the InChIKey of [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The InChIKey is QKJYYELEGLQAAK-MWAVMZGNSA-N. The full InChI is InChI=1S/C26H24F3N7O3S/c1-14-11-17-19(15-5-3-2-4-6-15)33-22(23(37)35-24(17)40-14)34-25(31)39-21(30)20-18(36-7-9-38-10-8-36)12-16(13-32-20)26(27,28)29/h2-6,11-13,22,30H,7-10H2,1H3,(H2,31,34)(H,35,37)/b30-21+.

What are the key properties of [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

[(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 571.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-(7-methyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 137315022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).