(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

C20H17F2N2O3S+ — CID 135714660

IUPAC(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESO=C(c1ccc(OC(F)F)cc1)[C@@H](C(=S)NCc1ccco1)[n+]1ccccc1
InChIInChI=1S/C20H16F2N2O3S/c21-20(22)27-15-8-6-14(7-9-15)18(25)17(24-10-2-1-3-11-24)19(28)23-13-16-5-4-12-26-16/h1-12,17,20H,13H2/p+1/t17-/m0/s1
InChIKeyZORZYFBWBWKFKB-KRWDZBQOSA-O
MW403.43 g/mol
LogP3.71
Rot. Bonds8

About (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 135714660) has the molecular formula C20H17F2N2O3S+ and a molecular weight of 403.43 g/mol. Its IUPAC name is (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound Name(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID135714660
Molecular FormulaC20H17F2N2O3S+
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESO=C(c1ccc(OC(F)F)cc1)[C@@H](C(=S)NCc1ccco1)[n+]1ccccc1
InChIInChI=1S/C20H16F2N2O3S/c21-20(22)27-15-8-6-14(7-9-15)18(25)17(24-10-2-1-3-11-24)19(28)23-13-16-5-4-12-26-16/h1-12,17,20H,13H2/p+1/t17-/m0/s1
InChIKeyZORZYFBWBWKFKB-KRWDZBQOSA-O
XLogP3.71
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 40578206
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
4-(difluoromethoxy)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 35335808
N'-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 9352879
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
2-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]-N-(furan-2-ylmethyl)acetamide
CID 51291262
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
CID 135761599
(2S)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(furan-2-ylmethyl)propanamide
CID 7382374
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
(2S)-2-(4-fluorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 26909573
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 46655328
2-(furan-2-ylmethylamino)-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 82100877

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 135714660) is (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is O=C(c1ccc(OC(F)F)cc1)[C@@H](C(=S)NCc1ccco1)[n+]1ccccc1.
What is the InChIKey of (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The InChIKey is ZORZYFBWBWKFKB-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H16F2N2O3S/c21-20(22)27-15-8-6-14(7-9-15)18(25)17(24-10-2-1-3-11-24)19(28)23-13-16-5-4-12-26-16/h1-12,17,20H,13H2/p+1/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 403.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 135714660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).