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

C20H14F3N3O2S2 — CID 1115820

IUPAC2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H14F3N3O2S2/c1-28-13-6-4-12(5-7-13)25-18(27)11-30-19-14(10-24)15(20(21,22)23)9-16(26-19)17-3-2-8-29-17/h2-9H,11H2,1H3,(H,25,27)
InChIKeyJBBRUGQKFWPECL-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.44
Rot. Bonds6

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1115820) has the molecular formula C20H14F3N3O2S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1115820
Molecular FormulaC20H14F3N3O2S2
Molecular Weight449.48 g/mol
Exact Mass449.05
IUPAC Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H14F3N3O2S2/c1-28-13-6-4-12(5-7-13)25-18(27)11-30-19-14(10-24)15(20(21,22)23)9-16(26-19)17-3-2-8-29-17/h2-9H,11H2,1H3,(H,25,27)
InChIKeyJBBRUGQKFWPECL-UHFFFAOYSA-N
XLogP5.44
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1115820) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JBBRUGQKFWPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S2/c1-28-13-6-4-12(5-7-13)25-18(27)11-30-19-14(10-24)15(20(21,22)23)9-16(26-19)17-3-2-8-29-17/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-(4-methoxyphenyl)acetamide?
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 449.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)acetamide is sourced from PubChem (CID 1115820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).