S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate

C18H18N2O3S — CID 87950735

IUPACS-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C18H18N2O3S/c1-13(21)24-16-9-18(22)20(12-16)11-14-7-8-17(19-10-14)23-15-5-3-2-4-6-15/h2-8,10,16H,9,11-12H2,1H3/t16-/m1/s1
InChIKeyLYWAIJQRTPLPNS-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.25
Rot. Bonds5

About S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate

S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 87950735) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
PubChem CID87950735
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameS-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C18H18N2O3S/c1-13(21)24-16-9-18(22)20(12-16)11-14-7-8-17(19-10-14)23-15-5-3-2-4-6-15/h2-8,10,16H,9,11-12H2,1H3/t16-/m1/s1
InChIKeyLYWAIJQRTPLPNS-MRXNPFEDSA-N
XLogP3.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
CID 86599816
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 90964240
[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
CID 87951253
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074

Frequently Asked Questions

What is the IUPAC name of S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate (CID 87950735) is S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)nc2)C1.
What is the InChIKey of S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is LYWAIJQRTPLPNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13(21)24-16-9-18(22)20(12-16)11-14-7-8-17(19-10-14)23-15-5-3-2-4-6-15/h2-8,10,16H,9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate?
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 342.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 87950735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).