ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

C20H18FNO2S — CID 129362435

IUPACethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@H](Sc1ccccc1-n1cccc1)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2S/c1-2-24-20(23)19(15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14,19H,2H2,1H3/t19-/m1/s1
InChIKeyXACYSVIBSBZUKR-LJQANCHMSA-N
MW355.43 g/mol
LogP5.01
Rot. Bonds6

About ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (PubChem CID 129362435) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
PubChem CID129362435
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Nameethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@H](Sc1ccccc1-n1cccc1)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2S/c1-2-24-20(23)19(15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14,19H,2H2,1H3/t19-/m1/s1
InChIKeyXACYSVIBSBZUKR-LJQANCHMSA-N
XLogP5.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 10021102
ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 51351279
ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 129364297
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-(4-fluorophenyl)-2-(4-hydroxyphenyl)sulfanylacetate
CID 141025572
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The IUPAC name of ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (CID 129362435) is ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The canonical SMILES for ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is CCOC(=O)[C@H](Sc1ccccc1-n1cccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The InChIKey is XACYSVIBSBZUKR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18FNO2S/c1-2-24-20(23)19(15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14,19H,2H2,1H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate has a molecular weight of 355.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is sourced from PubChem (CID 129362435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).