3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C21H22N2O5S — CID 1265062

IUPAC3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-15-7-9-18(28-2)16(12-15)22-20(24)13-23-14(6-10-21(25)26)5-8-17(23)19-4-3-11-29-19/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeySKJNFSFQLFOUKF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.89
Rot. Bonds9

About 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 1265062) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID1265062
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-15-7-9-18(28-2)16(12-15)22-20(24)13-23-14(6-10-21(25)26)5-8-17(23)19-4-3-11-29-19/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeySKJNFSFQLFOUKF-UHFFFAOYSA-N
XLogP3.89
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 1265062) is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1.
What is the InChIKey of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is SKJNFSFQLFOUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-15-7-9-18(28-2)16(12-15)22-20(24)13-23-14(6-10-21(25)26)5-8-17(23)19-4-3-11-29-19/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 414.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1265062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).