1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C18H12ClF3N2O2S2 — CID 1484318

IUPAC1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C18H12ClF3N2O2S2/c19-13-7-11(18(20,21)22)9-23-14(13)8-12-4-5-16(28-12)15(25)10-27-17-3-1-2-6-24(17)26/h1-7,9H,8,10H2
InChIKeyOZEDXXPZHCXWPI-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.01
Rot. Bonds6

About 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 1484318) has the molecular formula C18H12ClF3N2O2S2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID1484318
Molecular FormulaC18H12ClF3N2O2S2
Molecular Weight444.89 g/mol
Exact Mass444.00
IUPAC Name1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C18H12ClF3N2O2S2/c19-13-7-11(18(20,21)22)9-23-14(13)8-12-4-5-16(28-12)15(25)10-27-17-3-1-2-6-24(17)26/h1-7,9H,8,10H2
InChIKeyOZEDXXPZHCXWPI-UHFFFAOYSA-N
XLogP5.01
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
CID 3813327
3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine
CID 4616259
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
3-chloro-2-(pyridin-2-ylsulfanylmethyl)-5-(trifluoromethyl)pyridine
CID 2766735
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione
CID 68783163
3-chloro-2-[2-(2-chlorophenyl)ethyl]-5-(trifluoromethyl)pyridine
CID 134966661
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethanamine
CID 63196526
2-chloro-N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidamide
CID 87950496

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 1484318) is 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is OZEDXXPZHCXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S2/c19-13-7-11(18(20,21)22)9-23-14(13)8-12-4-5-16(28-12)15(25)10-27-17-3-1-2-6-24(17)26/h1-7,9H,8,10H2.
What are the key properties of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 444.89 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 1484318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).