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

C20H14F3N3OS2 — CID 1035668

IUPAC2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C20H14F3N3OS2/c1-12-4-2-5-13(8-12)25-18(27)11-29-19-14(10-24)15(20(21,22)23)9-16(26-19)17-6-3-7-28-17/h2-9H,11H2,1H3,(H,25,27)
InChIKeyLIRQEBOXUUPWJJ-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.74
Rot. Bonds5

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 1035668) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID1035668
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C20H14F3N3OS2/c1-12-4-2-5-13(8-12)25-18(27)11-29-19-14(10-24)15(20(21,22)23)9-16(26-19)17-6-3-7-28-17/h2-9H,11H2,1H3,(H,25,27)
InChIKeyLIRQEBOXUUPWJJ-UHFFFAOYSA-N
XLogP5.74
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 1035668) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1.
What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is LIRQEBOXUUPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-12-4-2-5-13(8-12)25-18(27)11-29-19-14(10-24)15(20(21,22)23)9-16(26-19)17-6-3-7-28-17/h2-9H,11H2,1H3,(H,25,27).
What are the key properties of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 433.48 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 1035668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).