trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane

C26H24N4OS — CID 145160444

About trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane

trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane (PubChem CID 145160444) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane.

Molecular Properties

• Compound Name: trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
• PubChem CID: 145160444
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
• SMILES: C[C@@H]1N=C(c2ccccc2)c2cc(C#CS(C)(C)C)ccc2-n2cnc(-c3cnco3)c21
• InChI: InChI=1S/C26H24N4OS/c1-18-26-25(23-15-27-17-31-23)28-16-30(26)22-11-10-19(12-13-32(2,3)4)14-21(22)24(29-18)20-8-6-5-7-9-20/h5-11,14-18H,1-4H3/t18-/m0/s1
• InChIKey: ZWDYXQLEGHZDKG-SFHVURJKSA-N
• XLogP: 5.44
• TPSA: 56.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?

The IUPAC name of trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane (CID 145160444) is trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane.

What is the SMILES notation for trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?

The canonical SMILES for trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane is C[C@@H]1N=C(c2ccccc2)c2cc(C#CS(C)(C)C)ccc2-n2cnc(-c3cnco3)c21.

What is the InChIKey of trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?

The InChIKey is ZWDYXQLEGHZDKG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-18-26-25(23-15-27-17-31-23)28-16-30(26)22-11-10-19(12-13-32(2,3)4)14-21(22)24(29-18)20-8-6-5-7-9-20/h5-11,14-18H,1-4H3/t18-/m0/s1.

What are the key properties of trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?

trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane has a molecular weight of 440.57 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane is sourced from PubChem (CID 145160444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).