(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate

C19H17NO3S — CID 7275129

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H17NO3S/c1-13-5-6-14(2)20(13)16-9-7-15(8-10-16)19(22)23-12-17(21)18-4-3-11-24-18/h3-11H,12H2,1-2H3
InChIKeyXNQUFUGISWKVFV-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.20
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275129) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275129
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C19H17NO3S/c1-13-5-6-14(2)20(13)16-9-7-15(8-10-16)19(22)23-12-17(21)18-4-3-11-24-18/h3-11H,12H2,1-2H3
InChIKeyXNQUFUGISWKVFV-UHFFFAOYSA-N
XLogP4.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

VU0155094
CID 4043841
3-[1-[3-(methoxycarbonyl)phenyl]-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1317731
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2443422
4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 649131
3-[1-(4-Acetylphenyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 893928
4-[2-(2-Carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
CID 894375
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2563677
3-{1-[4-(ethoxycarbonyl)phenyl]-5-(thiophen-2-yl)-1H-pyrrol-2-yl}propanoic acid
CID 1261978
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2093896
[2-[1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2112496
Methyl 2-methyl-6-(thiophen-2-yl)nicotinate
CID 2795949
Ethyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 640775

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275129) is (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)c2cccs2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is XNQUFUGISWKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-5-6-14(2)20(13)16-9-7-15(8-10-16)19(22)23-12-17(21)18-4-3-11-24-18/h3-11H,12H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 339.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).