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

C22H21N5O5S2 — CID 174220600

IUPAC(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
SMILESCOc1ccccc1C[C@@H](C(=O)O)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIInChI=1S/C22H21N5O5S2/c1-32-19-8-3-2-6-15(19)12-18(22(28)29)27-14-16(25-26-27)13-24-34(30,31)21-10-9-20(33-21)17-7-4-5-11-23-17/h2-11,14,18,24H,12-13H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyITKQVVNZGADGDR-SFHVURJKSA-N
MW499.57 g/mol
LogP2.76
Rot. Bonds10

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

(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid (PubChem CID 174220600) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
PubChem CID174220600
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC Name(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
SMILESCOc1ccccc1C[C@@H](C(=O)O)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIInChI=1S/C22H21N5O5S2/c1-32-19-8-3-2-6-15(19)12-18(22(28)29)27-14-16(25-26-27)13-24-34(30,31)21-10-9-20(33-21)17-7-4-5-11-23-17/h2-11,14,18,24H,12-13H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyITKQVVNZGADGDR-SFHVURJKSA-N
XLogP2.76
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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-(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
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883513
methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
CID 176883525
(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 169148420
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 2812612
N-[(2-methoxyphenyl)methyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide
CID 53111981
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
CID 174220085
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid (CID 174220600) is (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid is COc1ccccc1C[C@@H](C(=O)O)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1.
What is the InChIKey of (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid?
The InChIKey is ITKQVVNZGADGDR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-32-19-8-3-2-6-15(19)12-18(22(28)29)27-14-16(25-26-27)13-24-34(30,31)21-10-9-20(33-21)17-7-4-5-11-23-17/h2-11,14,18,24H,12-13H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid?
(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid has a molecular weight of 499.57 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 174220600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).