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

C20H19ClN2O3S — CID 3470195

IUPAC3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-13-4-5-14(11-16(13)21)22-19(24)12-23-15(7-9-20(25)26)6-8-17(23)18-3-2-10-27-18/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyXWUNPYPSZNWCEB-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.83
Rot. Bonds7

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

3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 3470195) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID3470195
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIInChI=1S/C20H19ClN2O3S/c1-13-4-5-14(11-16(13)21)22-19(24)12-23-15(7-9-20(25)26)6-8-17(23)18-3-2-10-27-18/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyXWUNPYPSZNWCEB-UHFFFAOYSA-N
XLogP4.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.83
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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Related Compounds

3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 18891631
3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate
CID 7371922
3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
N-(3-chloro-4-methylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024309
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)acetamide
CID 51288489
N-(3-chloro-4-methylphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8762067
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
N-(3-chloro-4-methylphenyl)-3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanamide
CID 20867614
2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61371894
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 3470195) is 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl.
What is the InChIKey of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is XWUNPYPSZNWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13-4-5-14(11-16(13)21)22-19(24)12-23-15(7-9-20(25)26)6-8-17(23)18-3-2-10-27-18/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 402.90 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3470195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).