3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

C31H29N3O4S — CID 23746053

IUPAC3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3cc(OC)ccc3OC)n2)cc1
InChIInChI=1S/C31H29N3O4S/c1-20-5-7-21(8-6-20)25-18-27(22-9-11-23(36-2)12-10-22)34-31(26(25)19-32)39-16-15-30(35)33-28-17-24(37-3)13-14-29(28)38-4/h5-14,17-18H,15-16H2,1-4H3,(H,33,35)
InChIKeyALXYRSOROHREDJ-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.74
Rot. Bonds10

About 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 23746053) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
PubChem CID23746053
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3cc(OC)ccc3OC)n2)cc1
InChIInChI=1S/C31H29N3O4S/c1-20-5-7-21(8-6-20)25-18-27(22-9-11-23(36-2)12-10-22)34-31(26(25)19-32)39-16-15-30(35)33-28-17-24(37-3)13-14-29(28)38-4/h5-14,17-18H,15-16H2,1-4H3,(H,33,35)
InChIKeyALXYRSOROHREDJ-UHFFFAOYSA-N
XLogP6.74
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23917262
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 23945227
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 23775179
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3128562

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (CID 23746053) is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3cc(OC)ccc3OC)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The InChIKey is ALXYRSOROHREDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-20-5-7-21(8-6-20)25-18-27(22-9-11-23(36-2)12-10-22)34-31(26(25)19-32)39-16-15-30(35)33-28-17-24(37-3)13-14-29(28)38-4/h5-14,17-18H,15-16H2,1-4H3,(H,33,35).
What are the key properties of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 539.66 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 23746053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).