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

C29H23Cl2N3O3S — CID 23833028

IUPAC3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cccc(Cl)c3Cl)c2C#N)c1OC
InChIInChI=1S/C29H23Cl2N3O3S/c1-36-25-13-6-10-19(28(25)37-2)20-16-24(18-8-4-3-5-9-18)34-29(21(20)17-32)38-15-14-26(35)33-23-12-7-11-22(30)27(23)31/h3-13,16H,14-15H2,1-2H3,(H,33,35)
InChIKeyRPACCLZWLSNKFB-UHFFFAOYSA-N
MW564.49 g/mol
LogP7.73
Rot. Bonds9

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

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 23833028) 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-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID23833028
Molecular FormulaC29H23Cl2N3O3S
Molecular Weight564.49 g/mol
Exact Mass563.08
IUPAC Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cccc(Cl)c3Cl)c2C#N)c1OC
InChIInChI=1S/C29H23Cl2N3O3S/c1-36-25-13-6-10-19(28(25)37-2)20-16-24(18-8-4-3-5-9-18)34-29(21(20)17-32)38-15-14-26(35)33-23-12-7-11-22(30)27(23)31/h3-13,16H,14-15H2,1-2H3,(H,33,35)
InChIKeyRPACCLZWLSNKFB-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-(2,3-dichlorophenyl)propanamide with MolForge

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Related Compounds

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
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
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
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
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 23833028) is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3cccc(Cl)c3Cl)c2C#N)c1OC.
What is the InChIKey of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is RPACCLZWLSNKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3S/c1-36-25-13-6-10-19(28(25)37-2)20-16-24(18-8-4-3-5-9-18)34-29(21(20)17-32)38-15-14-26(35)33-23-12-7-11-22(30)27(23)31/h3-13,16H,14-15H2,1-2H3,(H,33,35).
What are the key properties of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-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-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 23833028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).