ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate

C23H21NO5S — CID 11502727

IUPACethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccco1
InChIInChI=1S/C23H21NO5S/c1-3-28-22(26)23(30-18-8-5-4-6-9-18)20(19-10-7-15-29-19)24(21(23)25)16-11-13-17(27-2)14-12-16/h4-15,20H,3H2,1-2H3/t20-,23-/m0/s1
InChIKeyWQHANUCYBXFUAE-REWPJTCUSA-N
MW423.49 g/mol
LogP4.47
Rot. Bonds7

About ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate

ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate (PubChem CID 11502727) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate
PubChem CID11502727
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Nameethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccco1
InChIInChI=1S/C23H21NO5S/c1-3-28-22(26)23(30-18-8-5-4-6-9-18)20(19-10-7-15-29-19)24(21(23)25)16-11-13-17(27-2)14-12-16/h4-15,20H,3H2,1-2H3/t20-,23-/m0/s1
InChIKeyWQHANUCYBXFUAE-REWPJTCUSA-N
XLogP4.47
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
CID 11590704
(3R,4R)-4-(furan-2-yl)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylazetidin-2-one
CID 162406089
diethyl 4-(furan-2-yl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102432514
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
CID 24970409
actinium;(4R)-4-(furan-2-yl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 59880313
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
4-(furan-2-yl)-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 73312428
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
2-(furan-2-yl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108654214
ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
CID 44519591

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate (CID 11502727) is ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccco1.
What is the InChIKey of ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate?
The InChIKey is WQHANUCYBXFUAE-REWPJTCUSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-3-28-22(26)23(30-18-8-5-4-6-9-18)20(19-10-7-15-29-19)24(21(23)25)16-11-13-17(27-2)14-12-16/h4-15,20H,3H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate?
ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate is sourced from PubChem (CID 11502727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).