(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione

C49H47N5O8S5 — CID 158475780

IUPAC(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione
SMILESCSN1C(=O)CC1OC(C)=O.CSN1C(=O)[C@@H](SCc2ccccc2)[C@@H]1C#Cc1ccccc1.CSN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1C#Cc1ccccc1.CSN1CCC1=O
InChIInChI=1S/C20H14N2O3S.C19H17NOS2.C6H9NO3S.C4H7NOS/c1-26-22-16(12-11-13-7-3-2-4-8-13)17(20(22)25)21-18(23)14-9-5-6-10-15(14)19(21)24;1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16;1-4(8)10-6-3-5(9)7(6)11-2;1-7-5-3-2-4(5)6/h2-10,16-17H,1H3;2-11,17-18H,14H2,1H3;6H,3H2,1-2H3;2-3H2,1H3/t16-,17+;17-,18-;;/m00../s1
InChIKeyHGXJAVSWHIMTGN-NRAUVOEQSA-N
MW994.28 g/mol
LogP6.90
Rot. Bonds9

About (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione

(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione (PubChem CID 158475780) has the molecular formula C49H47N5O8S5 and a molecular weight of 994.28 g/mol. Its IUPAC name is (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione
PubChem CID158475780
Molecular FormulaC49H47N5O8S5
Molecular Weight994.28 g/mol
Exact Mass993.20
IUPAC Name(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione
SMILESCSN1C(=O)CC1OC(C)=O.CSN1C(=O)[C@@H](SCc2ccccc2)[C@@H]1C#Cc1ccccc1.CSN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1C#Cc1ccccc1.CSN1CCC1=O
InChIInChI=1S/C20H14N2O3S.C19H17NOS2.C6H9NO3S.C4H7NOS/c1-26-22-16(12-11-13-7-3-2-4-8-13)17(20(22)25)21-18(23)14-9-5-6-10-15(14)19(21)24;1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16;1-4(8)10-6-3-5(9)7(6)11-2;1-7-5-3-2-4(5)6/h2-10,16-17H,1H3;2-11,17-18H,14H2,1H3;6H,3H2,1-2H3;2-3H2,1H3/t16-,17+;17-,18-;;/m00../s1
InChIKeyHGXJAVSWHIMTGN-NRAUVOEQSA-N
XLogP6.90
TPSA144.92 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.28
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione (CID 158475780) is (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione is CSN1C(=O)CC1OC(C)=O.CSN1C(=O)[C@@H](SCc2ccccc2)[C@@H]1C#Cc1ccccc1.CSN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1C#Cc1ccccc1.CSN1CCC1=O.
What is the InChIKey of (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione?
The InChIKey is HGXJAVSWHIMTGN-NRAUVOEQSA-N. The full InChI is InChI=1S/C20H14N2O3S.C19H17NOS2.C6H9NO3S.C4H7NOS/c1-26-22-16(12-11-13-7-3-2-4-8-13)17(20(22)25)21-18(23)14-9-5-6-10-15(14)19(21)24;1-22-20-17(13-12-15-8-4-2-5-9-15)18(19(20)21)23-14-16-10-6-3-7-11-16;1-4(8)10-6-3-5(9)7(6)11-2;1-7-5-3-2-4(5)6/h2-10,16-17H,1H3;2-11,17-18H,14H2,1H3;6H,3H2,1-2H3;2-3H2,1H3/t16-,17+;17-,18-;;/m00../s1.
What are the key properties of (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione?
(3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 994.28 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzylsulfanyl-1-methylsulfanyl-4-(2-phenylethynyl)azetidin-2-one;1-methylsulfanylazetidin-2-one;(1-methylsulfanyl-4-oxoazetidin-2-yl) acetate;2-[(3R,4S)-1-methylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 158475780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).