2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide

C28H23N3O2S — CID 3122421

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1
InChIInChI=1S/C28H23N3O2S/c1-19-8-6-7-11-25(19)30-27(32)18-34-28-24(17-29)23(20-12-14-22(33-2)15-13-20)16-26(31-28)21-9-4-3-5-10-21/h3-16H,18H2,1-2H3,(H,30,32)
InChIKeyFDHJLOIMNRTXSJ-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.34
Rot. Bonds7

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

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 3122421) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID3122421
Molecular FormulaC28H23N3O2S
Molecular Weight465.58 g/mol
Exact Mass465.15
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1
InChIInChI=1S/C28H23N3O2S/c1-19-8-6-7-11-25(19)30-27(32)18-34-28-24(17-29)23(20-12-14-22(33-2)15-13-20)16-26(31-28)21-9-4-3-5-10-21/h3-16H,18H2,1-2H3,(H,30,32)
InChIKeyFDHJLOIMNRTXSJ-UHFFFAOYSA-N
XLogP6.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(4-meo-PH)acetamide
CID 1115820
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-{[3-cyano-6-(3,4-dimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-cyclopropylacetamide
CID 1002458

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 3122421) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is FDHJLOIMNRTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19-8-6-7-11-25(19)30-27(32)18-34-28-24(17-29)23(20-12-14-22(33-2)15-13-20)16-26(31-28)21-9-4-3-5-10-21/h3-16H,18H2,1-2H3,(H,30,32).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 3122421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).