methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C25H28ClN5O2S — CID 169080622

About methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080622) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 169080622
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(SCCCN(C)C)nnc21
• InChI: InChI=1S/C25H28ClN5O2S/c1-30(2)14-7-15-34-25-29-28-24-20(11-13-22(32)33-3)27-23(17-8-5-4-6-9-17)19-16-18(26)10-12-21(19)31(24)25/h4-6,8-10,12,16,20H,7,11,13-15H2,1-3H3/t20-/m0/s1
• InChIKey: MJDGIABUXUKSHL-FQEVSTJZSA-N
• XLogP: 4.81
• TPSA: 72.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080622) is methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(SCCCN(C)C)nnc21.

What is the InChIKey of methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is MJDGIABUXUKSHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-30(2)14-7-15-34-25-29-28-24-20(11-13-22(32)33-3)27-23(17-8-5-4-6-9-17)19-16-18(26)10-12-21(19)31(24)25/h4-6,8-10,12,16,20H,7,11,13-15H2,1-3H3/t20-/m0/s1.

What are the key properties of methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 498.05 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-8-chloro-1-[3-(dimethylamino)propylsulfanyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).