(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide

C21H21FN3OS2+ — CID 8861308

IUPAC(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
SMILESCN(C)c1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3OS2/c1-24(2)17-9-11-25(12-10-17)19(20(26)18-4-3-13-28-18)21(27)23-14-15-5-7-16(22)8-6-15/h3-13,19H,14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyDSXPULCXJHTOCD-IBGZPJMESA-O
MW414.55 g/mol
LogP3.78
Rot. Bonds7

About (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide

(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide (PubChem CID 8861308) has the molecular formula C21H21FN3OS2+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
PubChem CID8861308
Molecular FormulaC21H21FN3OS2+
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
SMILESCN(C)c1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3OS2/c1-24(2)17-9-11-25(12-10-17)19(20(26)18-4-3-13-28-18)21(27)23-14-15-5-7-16(22)8-6-15/h3-13,19H,14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyDSXPULCXJHTOCD-IBGZPJMESA-O
XLogP3.78
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.78
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

(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
CID 135761599
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470122
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
N-[2-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 8942076
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
CID 55994543
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970628
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8863393
(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxy-1-thiophen-2-ylethanone
CID 672167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide?
The IUPAC name of (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide (CID 8861308) is (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide?
The canonical SMILES for (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide is CN(C)c1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide?
The InChIKey is DSXPULCXJHTOCD-IBGZPJMESA-O. The full InChI is InChI=1S/C21H20FN3OS2/c1-24(2)17-9-11-25(12-10-17)19(20(26)18-4-3-13-28-18)21(27)23-14-15-5-7-16(22)8-6-15/h3-13,19H,14H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide?
(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide has a molecular weight of 414.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide is sourced from PubChem (CID 8861308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).