(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one

C28H25NO5S — CID 10907071

IUPAC(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](OCc3ccccc3)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25NO5S/c1-19-8-14-23(15-9-19)35(31)24-16-17-33-26(24)25-27(34-18-20-6-4-3-5-7-20)28(30)29(25)21-10-12-22(32-2)13-11-21/h3-17,25,27H,18H2,1-2H3/t25-,27+,35+/m1/s1
InChIKeyWSQMXHOQUZRNLA-RMEXUJOHSA-N
MW487.58 g/mol
LogP5.44
Rot. Bonds8

About (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one

(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10907071) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID10907071
Molecular FormulaC28H25NO5S
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Name(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](OCc3ccccc3)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25NO5S/c1-19-8-14-23(15-9-19)35(31)24-16-17-33-26(24)25-27(34-18-20-6-4-3-5-7-20)28(30)29(25)21-10-12-22(32-2)13-11-21/h3-17,25,27H,18H2,1-2H3/t25-,27+,35+/m1/s1
InChIKeyWSQMXHOQUZRNLA-RMEXUJOHSA-N
XLogP5.44
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one
CID 11047527
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
(3R,4S)-1-(4-methoxyphenyl)-3-phenylmethoxy-4-(1,3-thiazol-4-yl)azetidin-2-one
CID 10361544
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one (CID 10907071) is (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one is COc1ccc(N2C(=O)[C@@H](OCc3ccccc3)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is WSQMXHOQUZRNLA-RMEXUJOHSA-N. The full InChI is InChI=1S/C28H25NO5S/c1-19-8-14-23(15-9-19)35(31)24-16-17-33-26(24)25-27(34-18-20-6-4-3-5-7-20)28(30)29(25)21-10-12-22(32-2)13-11-21/h3-17,25,27H,18H2,1-2H3/t25-,27+,35+/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one?
(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 487.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10907071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).