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

C19H12F3N3OS2 — CID 1270666

IUPAC2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3OS2/c20-19(21,22)13-3-1-4-14(9-13)24-17(26)11-28-18-12(10-23)6-7-15(25-18)16-5-2-8-27-16/h1-9H,11H2,(H,24,26)
InChIKeyFKDUHKCLQQJLQV-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.43
Rot. Bonds5

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

2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1270666) has the molecular formula C19H12F3N3OS2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1270666
Molecular FormulaC19H12F3N3OS2
Molecular Weight419.45 g/mol
Exact Mass419.04
IUPAC Name2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F3N3OS2/c20-19(21,22)13-3-1-4-14(9-13)24-17(26)11-28-18-12(10-23)6-7-15(25-18)16-5-2-8-27-16/h1-9H,11H2,(H,24,26)
InChIKeyFKDUHKCLQQJLQV-UHFFFAOYSA-N
XLogP5.43
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.43
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-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1270666) is 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FKDUHKCLQQJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS2/c20-19(21,22)13-3-1-4-14(9-13)24-17(26)11-28-18-12(10-23)6-7-15(25-18)16-5-2-8-27-16/h1-9H,11H2,(H,24,26).
What are the key properties of 2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 5.43, 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-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1270666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).