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

C20H22FN3O3S — CID 87950863

IUPACS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)23-20(26)28-17-9-19(25)24(12-17)11-14-3-8-18(22-10-14)27-16-6-4-15(21)5-7-16/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyISSRICRHEVRMFJ-QGZVFWFLSA-N
MW403.48 g/mol
LogP3.97
Rot. Bonds6

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

S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate (PubChem CID 87950863) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate
PubChem CID87950863
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameS-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)23-20(26)28-17-9-19(25)24(12-17)11-14-3-8-18(22-10-14)27-16-6-4-15(21)5-7-16/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyISSRICRHEVRMFJ-QGZVFWFLSA-N
XLogP3.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] N-propan-2-ylcarbamothioate?
The IUPAC name of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate (CID 87950863) is S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate?
The canonical SMILES for S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate is CC(C)NC(=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] N-propan-2-ylcarbamothioate?
The InChIKey is ISSRICRHEVRMFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(2)23-20(26)28-17-9-19(25)24(12-17)11-14-3-8-18(22-10-14)27-16-6-4-15(21)5-7-16/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1.
What are the key properties of S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate?
S-[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl] N-propan-2-ylcarbamothioate has a molecular weight of 403.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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] N-propan-2-ylcarbamothioate is sourced from PubChem (CID 87950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).