ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

C20H18ClNO2S — CID 129364297

IUPACethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@@H](Sc1ccccc1-n1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2S/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-/m0/s1
InChIKeyYONDHAZCWGCNKM-IBGZPJMESA-N
MW371.89 g/mol
LogP5.53
Rot. Bonds6

About ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate

ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (PubChem CID 129364297) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
PubChem CID129364297
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
SMILESCCOC(=O)[C@@H](Sc1ccccc1-n1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2S/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-/m0/s1
InChIKeyYONDHAZCWGCNKM-IBGZPJMESA-N
XLogP5.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 51351279
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-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate (CID 129364297) is ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is CCOC(=O)[C@@H](Sc1ccccc1-n1cccc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
The InChIKey is YONDHAZCWGCNKM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClNO2S/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-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate?
ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate has a molecular weight of 371.89 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate is sourced from PubChem (CID 129364297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).