triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium

C22H32N3O6S+ — CID 54721364

IUPACtriethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
SMILESCC[N+](CC)(CC)C1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(/O)CCSC
InChIInChI=1S/C22H31N3O6S/c1-5-25(6-2,7-3)19-14-20(27)23(19)21(18(26)12-13-32-4)22(28)31-15-16-8-10-17(11-9-16)24(29)30/h8-11,19H,5-7,12-15H2,1-4H3/p+1
InChIKeyAPDXUZJMYCXQEA-UHFFFAOYSA-O
MW466.58 g/mol
LogP3.60
Rot. Bonds12

About triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium

triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium (PubChem CID 54721364) has the molecular formula C22H32N3O6S+ and a molecular weight of 466.58 g/mol. Its IUPAC name is triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium.

Molecular Properties

Compound Nametriethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
PubChem CID54721364
Molecular FormulaC22H32N3O6S+
Molecular Weight466.58 g/mol
Exact Mass466.20
IUPAC Nametriethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
SMILESCC[N+](CC)(CC)C1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(/O)CCSC
InChIInChI=1S/C22H31N3O6S/c1-5-25(6-2,7-3)19-14-20(27)23(19)21(18(26)12-13-32-4)22(28)31-15-16-8-10-17(11-9-16)24(29)30/h8-11,19H,5-7,12-15H2,1-4H3/p+1
InChIKeyAPDXUZJMYCXQEA-UHFFFAOYSA-O
XLogP3.60
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88798127
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464
(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696967
methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
CID 88696791
(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131

Frequently Asked Questions

What is the IUPAC name of triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium?
The IUPAC name of triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium (CID 54721364) is triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium.
What is the SMILES notation for triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium?
The canonical SMILES for triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium is CC[N+](CC)(CC)C1CC(=O)N1/C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(/O)CCSC.
What is the InChIKey of triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium?
The InChIKey is APDXUZJMYCXQEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O6S/c1-5-25(6-2,7-3)19-14-20(27)23(19)21(18(26)12-13-32-4)22(28)31-15-16-8-10-17(11-9-16)24(29)30/h8-11,19H,5-7,12-15H2,1-4H3/p+1.
What are the key properties of triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium?
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium has a molecular weight of 466.58 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium is sourced from PubChem (CID 54721364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).