methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate

C24H24N4O5S2 — CID 176883532

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C24H24N4O5S2/c1-32-20-10-8-17(9-11-20)14-21(24(29)33-2)28-16-19(26-27-28)15-25-35(30,31)23-13-12-22(34-23)18-6-4-3-5-7-18/h3-13,16,21,25H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyQOCHCFBPBGAKFL-NRFANRHFSA-N
MW512.61 g/mol
LogP3.45
Rot. Bonds10

About methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate (PubChem CID 176883532) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
PubChem CID176883532
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C24H24N4O5S2/c1-32-20-10-8-17(9-11-20)14-21(24(29)33-2)28-16-19(26-27-28)15-25-35(30,31)23-13-12-22(34-23)18-6-4-3-5-7-18/h3-13,16,21,25H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyQOCHCFBPBGAKFL-NRFANRHFSA-N
XLogP3.45
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 175485866
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883513
(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 169148420
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
CID 176883525
3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
CID 175485890
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
CID 174220085
(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
CID 174220600
methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 175485909
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646
methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 170206860

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate (CID 176883532) is methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
The InChIKey is QOCHCFBPBGAKFL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-32-20-10-8-17(9-11-20)14-21(24(29)33-2)28-16-19(26-27-28)15-25-35(30,31)23-13-12-22(34-23)18-6-4-3-5-7-18/h3-13,16,21,25H,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate has a molecular weight of 512.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 176883532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).