(2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium

C23H23ClF3N3O3S2 — CID 11753130

About (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium

(2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium (PubChem CID 11753130) has the molecular formula C23H23ClF3N3O3S2 and a molecular weight of 546.04 g/mol. Its IUPAC name is (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium.

Molecular Properties

• Compound Name: (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium
• PubChem CID: 11753130
• Molecular Formula: C23H23ClF3N3O3S2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.08
• IUPAC Name: (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium
• SMILES: C[NH+]1CCOCC1.N#CC1=C([S-])N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C18H12ClF3N2O2S2.C5H11NO/c19-11-5-2-1-4-9(11)13-10(8-23)16(27)24-17(26,18(20,21)22)14(13)15(25)12-6-3-7-28-12;1-6-2-4-7-5-3-6/h1-7,13-14,24,26-27H;2-5H2,1H3/t13-,14-,17-;/m0./s1
• InChIKey: WMLKZQDXMWYDNT-OEBRWYAZSA-N
• XLogP: 2.65
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium?

The IUPAC name of (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium (CID 11753130) is (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium.

What is the SMILES notation for (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium?

The canonical SMILES for (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium is C[NH+]1CCOCC1.N#CC1=C([S-])N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl.

What is the InChIKey of (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium?

The InChIKey is WMLKZQDXMWYDNT-OEBRWYAZSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S2.C5H11NO/c19-11-5-2-1-4-9(11)13-10(8-23)16(27)24-17(26,18(20,21)22)14(13)15(25)12-6-3-7-28-12;1-6-2-4-7-5-3-6/h1-7,13-14,24,26-27H;2-5H2,1H3/t13-,14-,17-;/m0./s1.

What are the key properties of (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium?

(2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium has a molecular weight of 546.04 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-6-thiolate;4-methylmorpholin-4-ium is sourced from PubChem (CID 11753130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).