S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C19H18N2O5S — CID 22292855

IUPACS-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1
InChIInChI=1S/C19H18N2O5S/c1-13(22)27-18-10-19(23)20(12-18)11-14-2-6-16(7-3-14)26-17-8-4-15(5-9-17)21(24)25/h2-9,18H,10-12H2,1H3
InChIKeyZWSMDJWVHBHIEN-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.77
Rot. Bonds6

About S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 22292855) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID22292855
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC NameS-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1
InChIInChI=1S/C19H18N2O5S/c1-13(22)27-18-10-19(23)20(12-18)11-14-2-6-16(7-3-14)26-17-8-4-15(5-9-17)21(24)25/h2-9,18H,10-12H2,1H3
InChIKeyZWSMDJWVHBHIEN-UHFFFAOYSA-N
XLogP3.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 86587716
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
N-[4-[4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]phenoxy]phenyl]acetamide
CID 22293118
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820

Frequently Asked Questions

What is the IUPAC name of S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 22292855) is S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1.
What is the InChIKey of S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZWSMDJWVHBHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-13(22)27-18-10-19(23)20(12-18)11-14-2-6-16(7-3-14)26-17-8-4-15(5-9-17)21(24)25/h2-9,18H,10-12H2,1H3.
What are the key properties of S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 386.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 22292855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).