ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

C21H21NO2S — CID 51351279

IUPACethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1-n1cccc1)c1ccc(C)cc1
InChIInChI=1S/C21H21NO2S/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3
InChIKeyUWMCTVKYLYZZJG-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.18
Rot. Bonds6

About ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (PubChem CID 51351279) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
PubChem CID51351279
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1-n1cccc1)c1ccc(C)cc1
InChIInChI=1S/C21H21NO2S/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3
InChIKeyUWMCTVKYLYZZJG-UHFFFAOYSA-N
XLogP5.18
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 129362435
ethyl 2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 10021102
ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 129364297
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (CID 51351279) is ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is CCOC(=O)C(Sc1ccccc1-n1cccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The InChIKey is UWMCTVKYLYZZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate has a molecular weight of 351.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is sourced from PubChem (CID 51351279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).