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

C26H21Cl2N5O2S — CID 170545293

IUPACmethyl 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
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCc3ccncc3)nnc21
InChIInChI=1S/C26H21Cl2N5O2S/c1-35-23(34)9-7-21-25-31-32-26(36-15-16-10-12-29-13-11-16)33(25)22-8-6-17(27)14-19(22)24(30-21)18-4-2-3-5-20(18)28/h2-6,8,10-14,21H,7,9,15H2,1H3/t21-/m0/s1
InChIKeyMFYQABMBLALNIY-NRFANRHFSA-N
MW538.46 g/mol
LogP6.11
Rot. Bonds7

About 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

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 (PubChem CID 170545293) has the molecular formula C26H21Cl2N5O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170545293
Molecular FormulaC26H21Cl2N5O2S
Molecular Weight538.46 g/mol
Exact Mass537.08
IUPAC Namemethyl 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
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCc3ccncc3)nnc21
InChIInChI=1S/C26H21Cl2N5O2S/c1-35-23(34)9-7-21-25-31-32-26(36-15-16-10-12-29-13-11-16)33(25)22-8-6-17(27)14-19(22)24(30-21)18-4-2-3-5-20(18)28/h2-6,8,10-14,21H,7,9,15H2,1H3/t21-/m0/s1
InChIKeyMFYQABMBLALNIY-NRFANRHFSA-N
XLogP6.11
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080590
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCc3ccncc3)nnc21.
What is the InChIKey of 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?
The InChIKey is MFYQABMBLALNIY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2S/c1-35-23(34)9-7-21-25-31-32-26(36-15-16-10-12-29-13-11-16)33(25)22-8-6-17(27)14-19(22)24(30-21)18-4-2-3-5-20(18)28/h2-6,8,10-14,21H,7,9,15H2,1H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.46 g/mol, XLogP of 6.11, 7 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-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 170545293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).