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

C19H15ClFN2OS2+ — CID 26269639

IUPAC(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESO=C(c1ccc(Cl)s1)[C@@H](C(=S)NCc1ccc(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/p+1/t17-/m0/s1
InChIKeyNITLFJRJBWUTPB-KRWDZBQOSA-O
MW405.93 g/mol
LogP4.37
Rot. Bonds6

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

(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 26269639) has the molecular formula C19H15ClFN2OS2+ and a molecular weight of 405.93 g/mol. Its IUPAC name is (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound Name(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID26269639
Molecular FormulaC19H15ClFN2OS2+
Molecular Weight405.93 g/mol
Exact Mass405.03
IUPAC Name(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESO=C(c1ccc(Cl)s1)[C@@H](C(=S)NCc1ccc(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/p+1/t17-/m0/s1
InChIKeyNITLFJRJBWUTPB-KRWDZBQOSA-O
XLogP4.37
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 26269639) is (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is O=C(c1ccc(Cl)s1)[C@@H](C(=S)NCc1ccc(F)cc1)[n+]1ccccc1.
What is the InChIKey of (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The InChIKey is NITLFJRJBWUTPB-KRWDZBQOSA-O. 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/p+1/t17-/m0/s1.
What are the key properties of (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 405.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 26269639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).