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

C24H25N5O5S2 — CID 176883525

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)n1cc([C@H](C)NS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIInChI=1S/C24H25N5O5S2/c1-16(27-36(31,32)23-12-11-22(35-23)19-6-4-5-13-25-19)20-15-29(28-26-20)21(24(30)34-3)14-17-7-9-18(33-2)10-8-17/h4-13,15-16,21,27H,14H2,1-3H3/t16-,21-/m0/s1
InChIKeyQJTGCISSKMCOKY-KKSFZXQISA-N
MW527.63 g/mol
LogP3.41
Rot. Bonds10

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

methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate (PubChem CID 176883525) has the molecular formula C24H25N5O5S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
PubChem CID176883525
Molecular FormulaC24H25N5O5S2
Molecular Weight527.63 g/mol
Exact Mass527.13
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)n1cc([C@H](C)NS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIInChI=1S/C24H25N5O5S2/c1-16(27-36(31,32)23-12-11-22(35-23)19-6-4-5-13-25-19)20-15-29(28-26-20)21(24(30)34-3)14-17-7-9-18(33-2)10-8-17/h4-13,15-16,21,27H,14H2,1-3H3/t16-,21-/m0/s1
InChIKeyQJTGCISSKMCOKY-KKSFZXQISA-N
XLogP3.41
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 175485866
(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
CID 174220600
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 2812612
(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 175485909
(4-methoxyphenyl) 5-pyridin-2-ylthiophene-2-sulfonate
CID 2820661
3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
CID 175485890
3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
CID 68768863
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
5-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]thiophene-2-sulfonamide
CID 2738724
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18726442

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate (CID 176883525) is methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)n1cc([C@H](C)NS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate?
The InChIKey is QJTGCISSKMCOKY-KKSFZXQISA-N. The full InChI is InChI=1S/C24H25N5O5S2/c1-16(27-36(31,32)23-12-11-22(35-23)19-6-4-5-13-25-19)20-15-29(28-26-20)21(24(30)34-3)14-17-7-9-18(33-2)10-8-17/h4-13,15-16,21,27H,14H2,1-3H3/t16-,21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate has a molecular weight of 527.63 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate is sourced from PubChem (CID 176883525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).