3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C20H20N2O3S — CID 2982400

IUPAC3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)21-19(23)13-22-16(9-11-20(24)25)8-10-17(22)18-3-2-12-26-18/h2-8,10,12H,9,11,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyBODNSNQRNAWXOQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.18
Rot. Bonds7

About 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 2982400) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID2982400
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)21-19(23)13-22-16(9-11-20(24)25)8-10-17(22)18-3-2-12-26-18/h2-8,10,12H,9,11,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyBODNSNQRNAWXOQ-UHFFFAOYSA-N
XLogP4.18
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 2982400) is 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1.
What is the InChIKey of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is BODNSNQRNAWXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-4-6-15(7-5-14)21-19(23)13-22-16(9-11-20(24)25)8-10-17(22)18-3-2-12-26-18/h2-8,10,12H,9,11,13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2982400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).