methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate

C28H26N2O6S2 — CID 134812713

IUPACmethyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1
InChIInChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyQOZJVJXEWQEQGR-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.15
Rot. Bonds10

About methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate

methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate (PubChem CID 134812713) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate
PubChem CID134812713
Molecular FormulaC28H26N2O6S2
Molecular Weight550.66 g/mol
Exact Mass550.12
IUPAC Namemethyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1
InChIInChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyQOZJVJXEWQEQGR-UHFFFAOYSA-N
XLogP5.15
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate with MolForge

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Related Compounds

2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
CID 134812587
N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134812588
N-[4-(5-cyano-2-methoxy-3-pyridinyl)thiophen-2-yl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 145951408
N-[4-[2-(4-cyanophenoxy)-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145951461
2-(4-ethylsulfonylphenyl)-N-[4-(2-propoxy-3-pyridinyl)thiophen-2-yl]acetamide
CID 145951714
2-acetamido-2-(4-ethylsulfonylphenyl)-N-[4-(2-phenylmethoxy-3-pyridinyl)thiophen-2-yl]acetamide
CID 145951873
2-acetamido-N-[4-[2-(4-cyanophenoxy)-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145952803
N-[4-(5-cyano-2-methoxy-3-pyridinyl)thiophen-2-yl]-2-(4-ethylsulfinylphenyl)acetamide
CID 145952831
2-(4-ethylsulfonylphenyl)-N-[4-(2-phenoxy-3-pyridinyl)thiophen-2-yl]acetamide
CID 145953181
N-[4-[2-[(4-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145953371
N-[4-[5-cyano-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145954301
(2S)-2-acetamido-2-(4-ethylsulfonylphenyl)-N-[4-[2-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]thiophen-2-yl]acetamide
CID 145955613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate (CID 134812713) is methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1.
What is the InChIKey of methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate?
The InChIKey is QOZJVJXEWQEQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31).
What are the key properties of methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate?
methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate has a molecular weight of 550.66 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[5-[[2-(4-ethylsulfonylphenyl)acetyl]amino]thiophen-3-yl]-2-pyridinyl]oxymethyl]benzoate is sourced from PubChem (CID 134812713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).