S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H14N2O5S — CID 168705239

IUPACS-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C13H14N2O5S/c1-8(16)21-10-6-13(17)14(7-10)12-5-9(20-2)3-4-11(12)15(18)19/h3-5,10H,6-7H2,1-2H3
InChIKeyIRVMHLLRDZGGPT-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.99
Rot. Bonds4

About S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705239) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705239
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameS-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C13H14N2O5S/c1-8(16)21-10-6-13(17)14(7-10)12-5-9(20-2)3-4-11(12)15(18)19/h3-5,10H,6-7H2,1-2H3
InChIKeyIRVMHLLRDZGGPT-UHFFFAOYSA-N
XLogP1.99
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.99
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

4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
1-(5-methoxy-2-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708565
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706427
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705239) is S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1ccc([N+](=O)[O-])c(N2CC(SC(C)=O)CC2=O)c1.
What is the InChIKey of S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is IRVMHLLRDZGGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8(16)21-10-6-13(17)14(7-10)12-5-9(20-2)3-4-11(12)15(18)19/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 310.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).