(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C19H14ClFN2OS2 — CID 8861345

IUPAC(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C19H14ClFN2OS2/c20-16-9-8-15(26-16)18(24)17(23-10-2-1-3-11-23)19(25)22-12-13-4-6-14(21)7-5-13/h1-11,17H,12H2/t17-/m1/s1
InChIKeyNITLFJRJBWUTPB-QGZVFWFLSA-N
MW404.92 g/mol
LogP4.40
Rot. Bonds6

About (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 8861345) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID8861345
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C19H14ClFN2OS2/c20-16-9-8-15(26-16)18(24)17(23-10-2-1-3-11-23)19(25)22-12-13-4-6-14(21)7-5-13/h1-11,17H,12H2/t17-/m1/s1
InChIKeyNITLFJRJBWUTPB-QGZVFWFLSA-N
XLogP4.40
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 8861345) is (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is O=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1.
What is the InChIKey of (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is NITLFJRJBWUTPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-16-9-8-15(26-16)18(24)17(23-10-2-1-3-11-23)19(25)22-12-13-4-6-14(21)7-5-13/h1-11,17H,12H2/t17-/m1/s1.
What are the key properties of (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 404.92 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 8861345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).