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

C21H20N2O5S — CID 1264022

IUPAC3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C21H20N2O5S/c1-28-21(27)15-5-2-3-6-16(15)22-19(24)13-23-14(9-11-20(25)26)8-10-17(23)18-7-4-12-29-18/h2-8,10,12H,9,11,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyPBCDBBQWYAKCBD-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.66
Rot. Bonds8

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

3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 1264022) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID1264022
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIInChI=1S/C21H20N2O5S/c1-28-21(27)15-5-2-3-6-16(15)22-19(24)13-23-14(9-11-20(25)26)8-10-17(23)18-7-4-12-29-18/h2-8,10,12H,9,11,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyPBCDBBQWYAKCBD-UHFFFAOYSA-N
XLogP3.66
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.66
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-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 1264022) is 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1.
What is the InChIKey of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is PBCDBBQWYAKCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-28-21(27)15-5-2-3-6-16(15)22-19(24)13-23-14(9-11-20(25)26)8-10-17(23)18-7-4-12-29-18/h2-8,10,12H,9,11,13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).