(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C17H13ClN2O2S2 — CID 135761587

IUPAC(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccco1)[n+]1ccccc1
InChIInChI=1S/C17H13ClN2O2S2/c18-14-7-6-13(24-14)16(21)15(20-8-2-1-3-9-20)17(23)19-11-12-5-4-10-22-12/h1-10,15H,11H2/t15-/m1/s1
InChIKeyWCPLDYZBTJOABL-OAHLLOKOSA-N
MW376.89 g/mol
LogP3.85
Rot. Bonds6

About (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 135761587) has the molecular formula C17H13ClN2O2S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID135761587
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Name(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccco1)[n+]1ccccc1
InChIInChI=1S/C17H13ClN2O2S2/c18-14-7-6-13(24-14)16(21)15(20-8-2-1-3-9-20)17(23)19-11-12-5-4-10-22-12/h1-10,15H,11H2/t15-/m1/s1
InChIKeyWCPLDYZBTJOABL-OAHLLOKOSA-N
XLogP3.85
TPSA46.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938559
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715462
(2S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715450
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
1-(5-chlorothiophen-2-yl)-2-(furan-2-ylmethoxy)propan-1-one
CID 62031723
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653606
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
CID 135560657
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491493
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
CID 116920482
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 135761587) is (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is O=C(c1ccc(Cl)s1)[C@H](/C([S-])=N/Cc1ccco1)[n+]1ccccc1.
What is the InChIKey of (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is WCPLDYZBTJOABL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c18-14-7-6-13(24-14)16(21)15(20-8-2-1-3-9-20)17(23)19-11-12-5-4-10-22-12/h1-10,15H,11H2/t15-/m1/s1.
What are the key properties of (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 376.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 135761587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).