[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

C21H21NO3S — CID 8850610

IUPAC[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1CCc1ccccc1
InChIInChI=1S/C21H21NO3S/c1-15-13-18(19(23)14-25-21(24)20-9-6-12-26-20)16(2)22(15)11-10-17-7-4-3-5-8-17/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyZJZVZSLPAGCRSJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.45
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 8850610) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID8850610
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1CCc1ccccc1
InChIInChI=1S/C21H21NO3S/c1-15-13-18(19(23)14-25-21(24)20-9-6-12-26-20)16(2)22(15)11-10-17-7-4-3-5-8-17/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyZJZVZSLPAGCRSJ-UHFFFAOYSA-N
XLogP4.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
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
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2079190
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2409986
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2563677
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2998797
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2999467
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764933
3-{1-[4-(ethoxycarbonyl)phenyl]-5-(thiophen-2-yl)-1H-pyrrol-2-yl}propanoic acid
CID 1261978
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2084695
[2-[1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2112496

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (CID 8850610) is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1CCc1ccccc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is ZJZVZSLPAGCRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-13-18(19(23)14-25-21(24)20-9-6-12-26-20)16(2)22(15)11-10-17-7-4-3-5-8-17/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 8850610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).