2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

C25H25N3O2S — CID 1239697

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C25H25N3O2S/c1-4-28(5-2)24(29)17-31-25-22(16-26)21(18-11-13-20(30-3)14-12-18)15-23(27-25)19-9-7-6-8-10-19/h6-15H,4-5,17H2,1-3H3
InChIKeyVMADYBYSWYURDQ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.26
Rot. Bonds8

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (PubChem CID 1239697) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
PubChem CID1239697
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C25H25N3O2S/c1-4-28(5-2)24(29)17-31-25-22(16-26)21(18-11-13-20(30-3)14-12-18)15-23(27-25)19-9-7-6-8-10-19/h6-15H,4-5,17H2,1-3H3
InChIKeyVMADYBYSWYURDQ-UHFFFAOYSA-N
XLogP5.26
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (CID 1239697) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is VMADYBYSWYURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-4-28(5-2)24(29)17-31-25-22(16-26)21(18-11-13-20(30-3)14-12-18)15-23(27-25)19-9-7-6-8-10-19/h6-15H,4-5,17H2,1-3H3.
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 431.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1239697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).