methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C25H21BrN6O2S — CID 169080642

IUPACmethyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(SCc3ccncc3)nnc21
InChIInChI=1S/C25H21BrN6O2S/c1-34-22(33)8-6-20-24-30-31-25(35-15-16-9-12-27-13-10-16)32(24)21-7-5-17(26)14-18(21)23(29-20)19-4-2-3-11-28-19/h2-5,7,9-14,20H,6,8,15H2,1H3/t20-/m0/s1
InChIKeyDCGJRNWSWALVGZ-FQEVSTJZSA-N
MW549.45 g/mol
LogP4.96
Rot. Bonds7

About methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080642) has the molecular formula C25H21BrN6O2S and a molecular weight of 549.45 g/mol. Its IUPAC name is methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID169080642
Molecular FormulaC25H21BrN6O2S
Molecular Weight549.45 g/mol
Exact Mass548.06
IUPAC Namemethyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(SCc3ccncc3)nnc21
InChIInChI=1S/C25H21BrN6O2S/c1-34-22(33)8-6-20-24-30-31-25(35-15-16-9-12-27-13-10-16)32(24)21-7-5-17(26)14-18(21)23(29-20)19-4-2-3-11-28-19/h2-5,7,9-14,20H,6,8,15H2,1H3/t20-/m0/s1
InChIKeyDCGJRNWSWALVGZ-FQEVSTJZSA-N
XLogP4.96
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
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-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
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
benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 23658607
4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
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-bromo-6-(2-fluorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080634
ethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]propanoate
CID 155453096
methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262753

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080642) is methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(SCc3ccncc3)nnc21.
What is the InChIKey of methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is DCGJRNWSWALVGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21BrN6O2S/c1-34-22(33)8-6-20-24-30-31-25(35-15-16-9-12-27-13-10-16)32(24)21-7-5-17(26)14-18(21)23(29-20)19-4-2-3-11-28-19/h2-5,7,9-14,20H,6,8,15H2,1H3/t20-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 549.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).