2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide

C20H16FN3OS2 — CID 156782979

IUPAC2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-c2ccc(C)s2)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C20H16FN3OS2/c1-12-8-16(18-7-6-13(2)27-18)17(10-22)20(23-12)26-11-19(25)24-15-5-3-4-14(21)9-15/h3-9H,11H2,1-2H3,(H,24,25)
InChIKeyLLSULOFETOYWEV-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.17
Rot. Bonds5

About 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 156782979) has the molecular formula C20H16FN3OS2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID156782979
Molecular FormulaC20H16FN3OS2
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC Name2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(-c2ccc(C)s2)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C20H16FN3OS2/c1-12-8-16(18-7-6-13(2)27-18)17(10-22)20(23-12)26-11-19(25)24-15-5-3-4-14(21)9-15/h3-9H,11H2,1-2H3,(H,24,25)
InChIKeyLLSULOFETOYWEV-UHFFFAOYSA-N
XLogP5.17
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.17
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-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 156782979) is 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide is Cc1cc(-c2ccc(C)s2)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is LLSULOFETOYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS2/c1-12-8-16(18-7-6-13(2)27-18)17(10-22)20(23-12)26-11-19(25)24-15-5-3-4-14(21)9-15/h3-9H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[3-cyano-6-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 5.17, 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-methyl-4-(5-methylthiophen-2-yl)-2-pyridinyl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 156782979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).