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

C29H23Cl2N3O3S — CID 23917236

IUPAC3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(Cl)cc3Cl)c2C#N)c1OC
InChIInChI=1S/C29H23Cl2N3O3S/c1-36-26-10-6-9-20(28(26)37-2)21-16-25(18-7-4-3-5-8-18)34-29(22(21)17-32)38-14-13-27(35)33-24-12-11-19(30)15-23(24)31/h3-12,15-16H,13-14H2,1-2H3,(H,33,35)
InChIKeyHJZUDUNKUUUAGC-UHFFFAOYSA-N
MW564.49 g/mol
LogP7.73
Rot. Bonds9

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

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 23917236) has the molecular formula C29H23Cl2N3O3S and a molecular weight of 564.49 g/mol. Its IUPAC name is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
PubChem CID23917236
Molecular FormulaC29H23Cl2N3O3S
Molecular Weight564.49 g/mol
Exact Mass563.08
IUPAC Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(Cl)cc3Cl)c2C#N)c1OC
InChIInChI=1S/C29H23Cl2N3O3S/c1-36-26-10-6-9-20(28(26)37-2)21-16-25(18-7-4-3-5-8-18)34-29(22(21)17-32)38-14-13-27(35)33-24-12-11-19(30)15-23(24)31/h3-12,15-16H,13-14H2,1-2H3,(H,33,35)
InChIKeyHJZUDUNKUUUAGC-UHFFFAOYSA-N
XLogP7.73
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide with MolForge

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Related Compounds

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23833028
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270216
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23804293
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
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-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23889414

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (CID 23917236) is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(Cl)cc3Cl)c2C#N)c1OC.
What is the InChIKey of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is HJZUDUNKUUUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3S/c1-36-26-10-6-9-20(28(26)37-2)21-16-25(18-7-4-3-5-8-18)34-29(22(21)17-32)38-14-13-27(35)33-24-12-11-19(30)15-23(24)31/h3-12,15-16H,13-14H2,1-2H3,(H,33,35).
What are the key properties of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 564.49 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 23917236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).