2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid

C46H46N4O6S2 — CID 158485089

IUPAC2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C(=O)O)c2)c(C)o1.Cc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C)c2)c(C)o1
InChIInChI=1S/C23H22N2O4S.C23H24N2O2S/c1-15-21(24-16(2)29-15)8-9-28-19-6-3-5-17(12-19)11-18-13-25(14-20(18)23(26)27)22-7-4-10-30-22;1-16-14-25(23-8-5-11-28-23)15-20(16)12-19-6-4-7-21(13-19)26-10-9-22-17(2)27-18(3)24-22/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,26,27);4-8,11,13-15H,9-10,12H2,1-3H3
InChIKeyHHZPJYKHTPLFDU-UHFFFAOYSA-N
MW815.03 g/mol
LogP10.72
Rot. Bonds15

About 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid

2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid (PubChem CID 158485089) has the molecular formula C46H46N4O6S2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid
PubChem CID158485089
Molecular FormulaC46H46N4O6S2
Molecular Weight815.03 g/mol
Exact Mass814.29
IUPAC Name2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C(=O)O)c2)c(C)o1.Cc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C)c2)c(C)o1
InChIInChI=1S/C23H22N2O4S.C23H24N2O2S/c1-15-21(24-16(2)29-15)8-9-28-19-6-3-5-17(12-19)11-18-13-25(14-20(18)23(26)27)22-7-4-10-30-22;1-16-14-25(23-8-5-11-28-23)15-20(16)12-19-6-4-7-21(13-19)26-10-9-22-17(2)27-18(3)24-22/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,26,27);4-8,11,13-15H,9-10,12H2,1-3H3
InChIKeyHHZPJYKHTPLFDU-UHFFFAOYSA-N
XLogP10.72
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid (CID 158485089) is 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid is Cc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C(=O)O)c2)c(C)o1.Cc1nc(CCOc2cccc(Cc3cn(-c4cccs4)cc3C)c2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?
The InChIKey is HHZPJYKHTPLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S.C23H24N2O2S/c1-15-21(24-16(2)29-15)8-9-28-19-6-3-5-17(12-19)11-18-13-25(14-20(18)23(26)27)22-7-4-10-30-22;1-16-14-25(23-8-5-11-28-23)15-20(16)12-19-6-4-7-21(13-19)26-10-9-22-17(2)27-18(3)24-22/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,26,27);4-8,11,13-15H,9-10,12H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?
2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid has a molecular weight of 815.03 g/mol, XLogP of 10.72, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-1,3-oxazole;4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 158485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).