3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide

C28H24N4O3S — CID 23861546

IUPAC3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccccn3)c2C#N)c1OC
InChIInChI=1S/C28H24N4O3S/c1-34-24-12-8-11-20(27(24)35-2)21-17-23(19-9-4-3-5-10-19)31-28(22(21)18-29)36-16-14-26(33)32-25-13-6-7-15-30-25/h3-13,15,17H,14,16H2,1-2H3,(H,30,32,33)
InChIKeyUXXURLGVPVGWBP-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.82
Rot. Bonds9

About 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide (PubChem CID 23861546) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
PubChem CID23861546
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccccn3)c2C#N)c1OC
InChIInChI=1S/C28H24N4O3S/c1-34-24-12-8-11-20(27(24)35-2)21-17-23(19-9-4-3-5-10-19)31-28(22(21)18-29)36-16-14-26(33)32-25-13-6-7-15-30-25/h3-13,15,17H,14,16H2,1-2H3,(H,30,32,33)
InChIKeyUXXURLGVPVGWBP-UHFFFAOYSA-N
XLogP5.82
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide (CID 23861546) is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccccn3)c2C#N)c1OC.
What is the InChIKey of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide?
The InChIKey is UXXURLGVPVGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-34-24-12-8-11-20(27(24)35-2)21-17-23(19-9-4-3-5-10-19)31-28(22(21)18-29)36-16-14-26(33)32-25-13-6-7-15-30-25/h3-13,15,17H,14,16H2,1-2H3,(H,30,32,33).
What are the key properties of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide?
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide has a molecular weight of 496.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 23861546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).