ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate

C24H20O3S — CID 134849801

IUPACethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H20O3S/c1-2-27-24(26)22(23(25)16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)28-20-15-9-7-13-18(20)21/h3-15,21-22H,2H2,1H3
InChIKeyCVGDYMYCVPOCKK-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.35
Rot. Bonds5

About ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate

ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate (PubChem CID 134849801) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
PubChem CID134849801
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Nameethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H20O3S/c1-2-27-24(26)22(23(25)16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)28-20-15-9-7-13-18(20)21/h3-15,21-22H,2H2,1H3
InChIKeyCVGDYMYCVPOCKK-UHFFFAOYSA-N
XLogP5.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
CID 2919778
Ethyl 3-(2-(methylthio)phenyl)-3-oxopropanoate
CID 292512
1-phenyl-2-(9H-thioxanthen-9-yl)-1,3-butanedione
CID 4183744
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 135074397
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
Ethyl 2-(4-fluorophenyl)-3-(4-(methylthio)phenyl)-3-oxopropanoate
CID 11256029
Ethyl 3-(4-fluorophenyl)-2-(4-(methylthio)phenyl)-3-oxopropanoate
CID 11279000
Methyl 6-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 21620128
Methyl 8-fluoro-4-oxothiochromane-3-carboxylate
CID 22021867

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate (CID 134849801) is ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate is CCOC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate?
The InChIKey is CVGDYMYCVPOCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-2-27-24(26)22(23(25)16-10-4-3-5-11-16)21-17-12-6-8-14-19(17)28-20-15-9-7-13-18(20)21/h3-15,21-22H,2H2,1H3.
What are the key properties of ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate?
ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate has a molecular weight of 388.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate is sourced from PubChem (CID 134849801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).