1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one

C33H37NO2S2Si — CID 173425467

IUPAC1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)C1(C(O)c2cccs2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO2S2Si/c1-31(2,3)34-29(36)33(39(4)5,28(35)27-22-15-23-37-27)30(34)38-32(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-23,28,30,35,39H,1-5H3
InChIKeyIZBNKPGBIPSNSM-UHFFFAOYSA-N
MW571.88 g/mol
LogP7.70
Rot. Bonds8

About 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one

1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 173425467) has the molecular formula C33H37NO2S2Si and a molecular weight of 571.88 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID173425467
Molecular FormulaC33H37NO2S2Si
Molecular Weight571.88 g/mol
Exact Mass571.20
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)C1(C(O)c2cccs2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO2S2Si/c1-31(2,3)34-29(36)33(39(4)5,28(35)27-22-15-23-37-27)30(34)38-32(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-23,28,30,35,39H,1-5H3
InChIKeyIZBNKPGBIPSNSM-UHFFFAOYSA-N
XLogP7.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 173425467) is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one is C[SiH](C)C1(C(O)c2cccs2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is IZBNKPGBIPSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2S2Si/c1-31(2,3)34-29(36)33(39(4)5,28(35)27-22-15-23-37-27)30(34)38-32(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-23,28,30,35,39H,1-5H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 571.88 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).