2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide

C19H11F3N4O3S2 — CID 4992398

IUPAC2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H11F3N4O3S2/c20-19(21,22)14-8-15(16-2-1-7-30-16)25-18(13(14)9-23)31-10-17(27)24-11-3-5-12(6-4-11)26(28)29/h1-8H,10H2,(H,24,27)
InChIKeyFOGLHQQWIGYYFJ-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.34
Rot. Bonds6

About 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 4992398) has the molecular formula C19H11F3N4O3S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID4992398
Molecular FormulaC19H11F3N4O3S2
Molecular Weight464.45 g/mol
Exact Mass464.02
IUPAC Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H11F3N4O3S2/c20-19(21,22)14-8-15(16-2-1-7-30-16)25-18(13(14)9-23)31-10-17(27)24-11-3-5-12(6-4-11)26(28)29/h1-8H,10H2,(H,24,27)
InChIKeyFOGLHQQWIGYYFJ-UHFFFAOYSA-N
XLogP5.34
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 4992398) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is FOGLHQQWIGYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3S2/c20-19(21,22)14-8-15(16-2-1-7-30-16)25-18(13(14)9-23)31-10-17(27)24-11-3-5-12(6-4-11)26(28)29/h1-8H,10H2,(H,24,27).
What are the key properties of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 464.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4992398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).