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

C31H29N3O4S — CID 23804287

IUPAC3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3cccc(OC)c3OC)c2C#N)cc1
InChIInChI=1S/C31H29N3O4S/c1-4-38-23-15-13-22(14-16-23)33-29(35)17-18-39-31-26(20-32)25(19-27(34-31)21-9-6-5-7-10-21)24-11-8-12-28(36-2)30(24)37-3/h5-16,19H,4,17-18H2,1-3H3,(H,33,35)
InChIKeyIHXCAFVVSHHZCW-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.82
Rot. Bonds11

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

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 23804287) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
PubChem CID23804287
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3cccc(OC)c3OC)c2C#N)cc1
InChIInChI=1S/C31H29N3O4S/c1-4-38-23-15-13-22(14-16-23)33-29(35)17-18-39-31-26(20-32)25(19-27(34-31)21-9-6-5-7-10-21)24-11-8-12-28(36-2)30(24)37-3/h5-16,19H,4,17-18H2,1-3H3,(H,33,35)
InChIKeyIHXCAFVVSHHZCW-UHFFFAOYSA-N
XLogP6.82
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23804293
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
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-(2,3-dichlorophenyl)propanamide
CID 23833028
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4137354
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3125947
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3166823
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23917283

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (CID 23804287) is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3cccc(OC)c3OC)c2C#N)cc1.
What is the InChIKey of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is IHXCAFVVSHHZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-4-38-23-15-13-22(14-16-23)33-29(35)17-18-39-31-26(20-32)25(19-27(34-31)21-9-6-5-7-10-21)24-11-8-12-28(36-2)30(24)37-3/h5-16,19H,4,17-18H2,1-3H3,(H,33,35).
What are the key properties of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 539.66 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 23804287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).