2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide

C18H19N3OS — CID 973728

IUPAC2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C18H19N3OS/c1-3-21(4-2)17(22)13-23-18-15(12-19)10-11-16(20-18)14-8-6-5-7-9-14/h5-11H,3-4,13H2,1-2H3
InChIKeyKTJXCLXOHNSTBJ-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.58
Rot. Bonds6

About 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide

2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide (PubChem CID 973728) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
PubChem CID973728
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C18H19N3OS/c1-3-21(4-2)17(22)13-23-18-15(12-19)10-11-16(20-18)14-8-6-5-7-9-14/h5-11H,3-4,13H2,1-2H3
InChIKeyKTJXCLXOHNSTBJ-UHFFFAOYSA-N
XLogP3.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide (CID 973728) is 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N.
What is the InChIKey of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is KTJXCLXOHNSTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-21(4-2)17(22)13-23-18-15(12-19)10-11-16(20-18)14-8-6-5-7-9-14/h5-11H,3-4,13H2,1-2H3.
What are the key properties of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide?
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 325.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 973728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).