S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate

C20H20FN3O4S — CID 87950715

IUPACS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C20H20FN3O4S/c1-13(25)22-10-20(27)29-17-8-19(26)24(12-17)11-14-2-7-18(23-9-14)28-16-5-3-15(21)4-6-16/h2-7,9,17H,8,10-12H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyQCEVCCSOHFVHNC-QGZVFWFLSA-N
MW417.46 g/mol
LogP2.51
Rot. Bonds7

About S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate

S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate (PubChem CID 87950715) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate.

Molecular Properties

Compound NameS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate
PubChem CID87950715
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C20H20FN3O4S/c1-13(25)22-10-20(27)29-17-8-19(26)24(12-17)11-14-2-7-18(23-9-14)28-16-5-3-15(21)4-6-16/h2-7,9,17H,8,10-12H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyQCEVCCSOHFVHNC-QGZVFWFLSA-N
XLogP2.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate?
The IUPAC name of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate (CID 87950715) is S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate.
What is the SMILES notation for S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate?
The canonical SMILES for S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate is CC(=O)NCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate?
The InChIKey is QCEVCCSOHFVHNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-13(25)22-10-20(27)29-17-8-19(26)24(12-17)11-14-2-7-18(23-9-14)28-16-5-3-15(21)4-6-16/h2-7,9,17H,8,10-12H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate?
S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate has a molecular weight of 417.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] 2-acetamidoethanethioate is sourced from PubChem (CID 87950715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).