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

C21H19Cl2N4O6PS — CID 169080590

IUPACmethyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCOP(=O)(O)O)nnc21
InChIInChI=1S/C21H19Cl2N4O6PS/c1-32-18(28)9-7-16-20-25-26-21(35-11-33-34(29,30)31)27(20)17-8-6-12(22)10-14(17)19(24-16)13-4-2-3-5-15(13)23/h2-6,8,10,16H,7,9,11H2,1H3,(H2,29,30,31)/t16-/m0/s1
InChIKeyZJFFORLQSNXKPQ-INIZCTEOSA-N
MW557.35 g/mol
LogP4.58
Rot. Bonds8

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

methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080590) has the molecular formula C21H19Cl2N4O6PS and a molecular weight of 557.35 g/mol. Its IUPAC name is methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID169080590
Molecular FormulaC21H19Cl2N4O6PS
Molecular Weight557.35 g/mol
Exact Mass556.01
IUPAC Namemethyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCOP(=O)(O)O)nnc21
InChIInChI=1S/C21H19Cl2N4O6PS/c1-32-18(28)9-7-16-20-25-26-21(35-11-33-34(29,30)31)27(20)17-8-6-12(22)10-14(17)19(24-16)13-4-2-3-5-15(13)23/h2-6,8,10,16H,7,9,11H2,1H3,(H2,29,30,31)/t16-/m0/s1
InChIKeyZJFFORLQSNXKPQ-INIZCTEOSA-N
XLogP4.58
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.35
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 170545293
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080648
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
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)sulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080606
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
ethyl 3-[(4S)-8-bromo-6-(2-chlorophenyl)-1-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080580
methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080644
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080571
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080590) is methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-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-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCOP(=O)(O)O)nnc21.
What is the InChIKey of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is ZJFFORLQSNXKPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19Cl2N4O6PS/c1-32-18(28)9-7-16-20-25-26-21(35-11-33-34(29,30)31)27(20)17-8-6-12(22)10-14(17)19(24-16)13-4-2-3-5-15(13)23/h2-6,8,10,16H,7,9,11H2,1H3,(H2,29,30,31)/t16-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 557.35 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).