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

C20H19N2O3S- — CID 7371922

IUPAC3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate
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)/p-1
InChIKeyBODNSNQRNAWXOQ-UHFFFAOYSA-M
MW367.45 g/mol
LogP2.85
Rot. Bonds7

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

3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate (PubChem CID 7371922) has the molecular formula C20H19N2O3S- and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate
PubChem CID7371922
Molecular FormulaC20H19N2O3S-
Molecular Weight367.45 g/mol
Exact Mass367.11
IUPAC Name3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate
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)/p-1
InChIKeyBODNSNQRNAWXOQ-UHFFFAOYSA-M
XLogP2.85
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-thiophen-2-ylpyrrol-2-yl]propanoic acid
CID 3470195
3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
CID 90542211
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(4-acetylphenyl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 51099628
N-(4-methylphenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylacetamide
CID 20900437
2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 6486498
3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
CID 3532047
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
N-[4-(4-methylphenoxy)phenyl]-2-thiophen-2-ylacetamide
CID 7925201
N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate (CID 7371922) is 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate 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]propanoate?
The InChIKey is BODNSNQRNAWXOQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate?
3-[1-[2-(4-methylanilino)-2-oxoethyl]-5-thiophen-2-ylpyrrol-2-yl]propanoate has a molecular weight of 367.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]propanoate is sourced from PubChem (CID 7371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).