(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide

C31H29N3O2S — CID 40582582

IUPAC(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C31H29N3O2S/c1-5-36-26-15-12-24(13-16-26)29-18-27(23-9-7-6-8-10-23)28(19-32)31(34-29)37-22(4)30(35)33-25-14-11-20(2)21(3)17-25/h6-18,22H,5H2,1-4H3,(H,33,35)/t22-/m1/s1
InChIKeyHZQVPYIFKPBZLJ-JOCHJYFZSA-N
MW507.66 g/mol
LogP7.42
Rot. Bonds8

About (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide

(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 40582582) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
PubChem CID40582582
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC Name(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C31H29N3O2S/c1-5-36-26-15-12-24(13-16-26)29-18-27(23-9-7-6-8-10-23)28(19-32)31(34-29)37-22(4)30(35)33-25-14-11-20(2)21(3)17-25/h6-18,22H,5H2,1-4H3,(H,33,35)/t22-/m1/s1
InChIKeyHZQVPYIFKPBZLJ-JOCHJYFZSA-N
XLogP7.42
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 3165465
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3125953
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide (CID 40582582) is (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is HZQVPYIFKPBZLJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-5-36-26-15-12-24(13-16-26)29-18-27(23-9-7-6-8-10-23)28(19-32)31(34-29)37-22(4)30(35)33-25-14-11-20(2)21(3)17-25/h6-18,22H,5H2,1-4H3,(H,33,35)/t22-/m1/s1.
What are the key properties of (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide?
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 507.66 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 40582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).