methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate

C26H25NO4S — CID 24970409

IUPACmethyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
SMILESCOC(=O)C(C)C1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-18(24(28)31-3)26(32-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)27(25(26)29)20-14-16-21(30-2)17-15-20/h4-18,23H,1-3H3
InChIKeyFVCDJONTBDEKQS-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.12
Rot. Bonds7

About methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate

methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate (PubChem CID 24970409) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
PubChem CID24970409
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
SMILESCOC(=O)C(C)C1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-18(24(28)31-3)26(32-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)27(25(26)29)20-14-16-21(30-2)17-15-20/h4-18,23H,1-3H3
InChIKeyFVCDJONTBDEKQS-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate
CID 11502727
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
CID 11590704
(3R,4S)-3-hydroxy-1-(4-methoxyphenyl)-4-phenyl-3-propa-1,2-dienylazetidin-2-one
CID 100929834
(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 101404324
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-phenylsulfanylazetidin-2-one
CID 101226583
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 11661663
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 10576809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate?
The IUPAC name of methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate (CID 24970409) is methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate is COC(=O)C(C)C1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1.
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate?
The InChIKey is FVCDJONTBDEKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18(24(28)31-3)26(32-22-12-8-5-9-13-22)23(19-10-6-4-7-11-19)27(25(26)29)20-14-16-21(30-2)17-15-20/h4-18,23H,1-3H3.
What are the key properties of methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate?
methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate has a molecular weight of 447.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate is sourced from PubChem (CID 24970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).