2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

C28H23N3O5S3 — CID 18376142

IUPAC2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C28H23N3O5S3/c32-26(33)19-36-23-5-3-4-21(16-23)18-31(17-20-7-9-22(10-8-20)28-30-14-15-37-28)39(34,35)27-12-11-25(38-27)24-6-1-2-13-29-24/h1-16H,17-19H2,(H,32,33)
InChIKeyFHASSPAALUWVHT-UHFFFAOYSA-N
MW577.71 g/mol
LogP5.79
Rot. Bonds11

About 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 18376142) has the molecular formula C28H23N3O5S3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
PubChem CID18376142
Molecular FormulaC28H23N3O5S3
Molecular Weight577.71 g/mol
Exact Mass577.08
IUPAC Name2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C28H23N3O5S3/c32-26(33)19-36-23-5-3-4-21(16-23)18-31(17-20-7-9-22(10-8-20)28-30-14-15-37-28)39(34,35)27-12-11-25(38-27)24-6-1-2-13-29-24/h1-16H,17-19H2,(H,32,33)
InChIKeyFHASSPAALUWVHT-UHFFFAOYSA-N
XLogP5.79
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (CID 18376142) is 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is FHASSPAALUWVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S3/c32-26(33)19-36-23-5-3-4-21(16-23)18-31(17-20-7-9-22(10-8-20)28-30-14-15-37-28)39(34,35)27-12-11-25(38-27)24-6-1-2-13-29-24/h1-16H,17-19H2,(H,32,33).
What are the key properties of 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 577.71 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).