(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate

C30H26N2O3S — CID 3165351

IUPAC(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C30H26N2O3S/c1-3-21-10-14-25(15-11-21)35-29(33)20-36-30-27(19-31)26(22-8-6-5-7-9-22)18-28(32-30)23-12-16-24(17-13-23)34-4-2/h5-18H,3-4,20H2,1-2H3
InChIKeyGJCLNFZYAPVOOT-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.95
Rot. Bonds9

About (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate

(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 3165351) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
PubChem CID3165351
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C30H26N2O3S/c1-3-21-10-14-25(15-11-21)35-29(33)20-36-30-27(19-31)26(22-8-6-5-7-9-22)18-28(32-30)23-12-16-24(17-13-23)34-4-2/h5-18H,3-4,20H2,1-2H3
InChIKeyGJCLNFZYAPVOOT-UHFFFAOYSA-N
XLogP6.95
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate with MolForge

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Related Compounds

(4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
CID 3125950
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3166823
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3125947
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
2-amino-6-(4-ethoxyphenyl)-4-(4-ethylphenyl)pyridine-3-carbonitrile
CID 5153870
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3135084
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3125953
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3134129

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate (CID 3165351) is (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Oc3ccc(CC)cc3)n2)cc1.
What is the InChIKey of (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is GJCLNFZYAPVOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-3-21-10-14-25(15-11-21)35-29(33)20-36-30-27(19-31)26(22-8-6-5-7-9-22)18-28(32-30)23-12-16-24(17-13-23)34-4-2/h5-18H,3-4,20H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate?
(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 494.62 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 3165351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).