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

C29H26N4O3S — CID 23914538

IUPAC2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1ccncc1
InChIInChI=1S/C29H26N4O3S/c1-4-26(28(34)32-20-13-15-31-16-14-20)37-29-23(18-30)22(17-24(33-29)19-9-6-5-7-10-19)21-11-8-12-25(35-2)27(21)36-3/h5-17,26H,4H2,1-3H3,(H,31,32,34)
InChIKeyKWNQKFAMJLFVNH-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.21
Rot. Bonds9

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

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide (PubChem CID 23914538) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
PubChem CID23914538
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1ccncc1
InChIInChI=1S/C29H26N4O3S/c1-4-26(28(34)32-20-13-15-31-16-14-20)37-29-23(18-30)22(17-24(33-29)19-9-6-5-7-10-19)21-11-8-12-25(35-2)27(21)36-3/h5-17,26H,4H2,1-3H3,(H,31,32,34)
InChIKeyKWNQKFAMJLFVNH-UHFFFAOYSA-N
XLogP6.21
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,5-dimethylphenyl)butanamide
CID 23830292
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
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]propanoic acid
CID 53270216
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid
CID 23771559
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide?
The IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide (CID 23914538) is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide.
What is the SMILES notation for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide?
The canonical SMILES for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide is CCC(Sc1nc(-c2ccccc2)cc(-c2cccc(OC)c2OC)c1C#N)C(=O)Nc1ccncc1.
What is the InChIKey of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide?
The InChIKey is KWNQKFAMJLFVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-4-26(28(34)32-20-13-15-31-16-14-20)37-29-23(18-30)22(17-24(33-29)19-9-6-5-7-10-19)21-11-8-12-25(35-2)27(21)36-3/h5-17,26H,4H2,1-3H3,(H,31,32,34).
What are the key properties of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide?
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide has a molecular weight of 510.62 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-4-ylbutanamide is sourced from PubChem (CID 23914538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).