2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

C25H29NO5S — CID 10204568

IUPAC2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-4-30-24(25(27)28)17-19-6-10-21(11-7-19)31-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)32(3)29/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyPXYMLHPTPMPABW-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.31
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10204568) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID10204568
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29NO5S/c1-4-30-24(25(27)28)17-19-6-10-21(11-7-19)31-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)32(3)29/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyPXYMLHPTPMPABW-UHFFFAOYSA-N
XLogP4.31
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid 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

Saroglitazar
CID 60151560
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid
CID 446758
Ethyl 2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569066
Ethyl 2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569103
ethyl (2S)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569067
ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569068
ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569104
ethyl (2R)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44569118
2-hydroxyethyl 2-(1-(4-methoxyphenyl)-2-methyl-5-(4-(methylsulfonyl)phenyl)-1H-pyrrol-3-yl)acetate
CID 56833840
Saroglitazar Magnesium
CID 121000421
3-[4-(2-Carbazol-9-ylethoxy)phenyl]-2-ethoxypropanoic acid
CID 3400928
2-Ethoxy-3-(4-{2-[2-methyl-5-(4-methylthiophenyl)-pyrrol-1-yl]-ethoxy)-phenyl)-propionic acid
CID 68279908

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10204568) is 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is PXYMLHPTPMPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-4-30-24(25(27)28)17-19-6-10-21(11-7-19)31-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)32(3)29/h5-14,24H,4,15-17H2,1-3H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 455.58 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfinylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10204568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).