(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C24H23NO3S — CID 101404324

IUPAC(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](OC)(SCc3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H23NO3S/c1-27-21-15-13-20(14-16-21)25-22(19-11-7-4-8-12-19)24(28-2,23(25)26)29-17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3/t22-,24+/m1/s1
InChIKeyNRLQAJXIKHQGMZ-VWNXMTODSA-N
MW405.52 g/mol
LogP5.06
Rot. Bonds7

About (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 101404324) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID101404324
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@](OC)(SCc3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H23NO3S/c1-27-21-15-13-20(14-16-21)25-22(19-11-7-4-8-12-19)24(28-2,23(25)26)29-17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3/t22-,24+/m1/s1
InChIKeyNRLQAJXIKHQGMZ-VWNXMTODSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-benzylsulfanyl-3-(1H-indol-3-yl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102185380
(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 11661663
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 102159226
(3S,4R)-3-fluoro-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 10644055
(3R,4S)-3-hydroxy-1-(4-methoxyphenyl)-4-phenyl-3-propa-1,2-dienylazetidin-2-one
CID 100929834
(1R,4R)-2-(4-methoxyphenyl)-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
CID 101180542
4-benzylimino-1-(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 135581773
(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
CID 102427858
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 101404324) is (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is COc1ccc(N2C(=O)[C@@](OC)(SCc3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is NRLQAJXIKHQGMZ-VWNXMTODSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-27-21-15-13-20(14-16-21)25-22(19-11-7-4-8-12-19)24(28-2,23(25)26)29-17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
(3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 405.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzylsulfanyl-3-methoxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 101404324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).