2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide

C32H31N3O3S — CID 23830292

IUPAC2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C32H31N3O3S/c1-6-29(31(36)34-26-17-20(2)15-16-21(26)3)39-32-25(19-33)24(18-27(35-32)22-11-8-7-9-12-22)23-13-10-14-28(37-4)30(23)38-5/h7-18,29H,6H2,1-5H3,(H,34,36)
InChIKeyJNYNWWQNOXDVRM-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.43
Rot. Bonds9

About 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide (PubChem CID 23830292) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide
PubChem CID23830292
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C32H31N3O3S/c1-6-29(31(36)34-26-17-20(2)15-16-21(26)3)39-32-25(19-33)24(18-27(35-32)22-11-8-7-9-12-22)23-13-10-14-28(37-4)30(23)38-5/h7-18,29H,6H2,1-5H3,(H,34,36)
InChIKeyJNYNWWQNOXDVRM-UHFFFAOYSA-N
XLogP7.43
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide with MolForge

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Related Compounds

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide
CID 23886406
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide
CID 23998211
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23914492
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270216
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
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]-N-(2,3-dichlorophenyl)propanamide
CID 23833028
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-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 3165455

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide?
The IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide (CID 23830292) is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide?
The canonical SMILES for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide?
The InChIKey is JNYNWWQNOXDVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-6-29(31(36)34-26-17-20(2)15-16-21(26)3)39-32-25(19-33)24(18-27(35-32)22-11-8-7-9-12-22)23-13-10-14-28(37-4)30(23)38-5/h7-18,29H,6H2,1-5H3,(H,34,36).
What are the key properties of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide?
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide has a molecular weight of 537.69 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide is sourced from PubChem (CID 23830292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).