magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)

C50H56MgN2O8S2 — CID 142716754

IUPACmagnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C25H29NO4S.Mg/c2*1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20;/h2*5-14,24H,4,15-17H2,1-3H3,(H,27,28);/q;;+2/p-2
InChIKeyUJYFZCVPOSZDMK-UHFFFAOYSA-L
MW901.44 g/mol
LogP7.54
Rot. Bonds22

About magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)

magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) (PubChem CID 142716754) has the molecular formula C50H56MgN2O8S2 and a molecular weight of 901.44 g/mol. Its IUPAC name is magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate).

Molecular Properties

Compound Namemagnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
PubChem CID142716754
Molecular FormulaC50H56MgN2O8S2
Molecular Weight901.44 g/mol
Exact Mass900.33
IUPAC Namemagnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C25H29NO4S.Mg/c2*1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20;/h2*5-14,24H,4,15-17H2,1-3H3,(H,27,28);/q;;+2/p-2
InChIKeyUJYFZCVPOSZDMK-UHFFFAOYSA-L
XLogP7.54
TPSA127.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.44
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) with MolForge

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

Launch Full Analysis

Related Compounds

2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 145135992
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
CID 22168765
2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11156308
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)?
The IUPAC name of magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) (CID 142716754) is magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate).
What is the SMILES notation for magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)?
The canonical SMILES for magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)?
The InChIKey is UJYFZCVPOSZDMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H29NO4S.Mg/c2*1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20;/h2*5-14,24H,4,15-17H2,1-3H3,(H,27,28);/q;;+2/p-2.
What are the key properties of magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)?
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) has a molecular weight of 901.44 g/mol, XLogP of 7.54, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate) is sourced from PubChem (CID 142716754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).