(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one

C29H25NO2S2 — CID 10576809

IUPAC(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C29H25NO2S2/c1-32-23-19-17-22(18-20-23)30-27(26(28(30)31)21-11-5-2-6-12-21)29(33-24-13-7-3-8-14-24)34-25-15-9-4-10-16-25/h2-20,26-27,29H,1H3/t26-,27+/m0/s1
InChIKeyLKALFLSKWQDNNF-RRPNLBNLSA-N
MW483.66 g/mol
LogP7.10
Rot. Bonds8

About (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one

(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one (PubChem CID 10576809) has the molecular formula C29H25NO2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
PubChem CID10576809
Molecular FormulaC29H25NO2S2
Molecular Weight483.66 g/mol
Exact Mass483.13
IUPAC Name(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C29H25NO2S2/c1-32-23-19-17-22(18-20-23)30-27(26(28(30)31)21-11-5-2-6-12-21)29(33-24-13-7-3-8-14-24)34-25-15-9-4-10-16-25/h2-20,26-27,29H,1H3/t26-,27+/m0/s1
InChIKeyLKALFLSKWQDNNF-RRPNLBNLSA-N
XLogP7.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 57.10
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,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-phenylsulfanylazetidin-2-one
CID 101226583
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10042688
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895
methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
CID 24970409
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one (CID 10576809) is (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one is COc1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2C(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one?
The InChIKey is LKALFLSKWQDNNF-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H25NO2S2/c1-32-23-19-17-22(18-20-23)30-27(26(28(30)31)21-11-5-2-6-12-21)29(33-24-13-7-3-8-14-24)34-25-15-9-4-10-16-25/h2-20,26-27,29H,1H3/t26-,27+/m0/s1.
What are the key properties of (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one?
(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one has a molecular weight of 483.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one is sourced from PubChem (CID 10576809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).