4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile

C26H25N3O3S — CID 87047537

IUPAC4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2C#N)c1
InChIInChI=1S/C26H25N3O3S/c1-31-19-10-11-24(32-2)21(14-19)20-15-23(18-8-4-3-5-9-18)28-26(22(20)16-27)33-17-25(30)29-12-6-7-13-29/h3-5,8-11,14-15H,6-7,12-13,17H2,1-2H3
InChIKeyKJXDFAWRGGMJAM-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.02
Rot. Bonds7

About 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile

4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 87047537) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID87047537
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2C#N)c1
InChIInChI=1S/C26H25N3O3S/c1-31-19-10-11-24(32-2)21(14-19)20-15-23(18-8-4-3-5-9-18)28-26(22(20)16-27)33-17-25(30)29-12-6-7-13-29/h3-5,8-11,14-15H,6-7,12-13,17H2,1-2H3
InChIKeyKJXDFAWRGGMJAM-UHFFFAOYSA-N
XLogP5.02
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 87047555
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 99934570
3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylpropanamide
CID 23746094
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047910
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 158600689
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23998412
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile (CID 87047537) is 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2C#N)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is KJXDFAWRGGMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-31-19-10-11-24(32-2)21(14-19)20-15-23(18-8-4-3-5-9-18)28-26(22(20)16-27)33-17-25(30)29-12-6-7-13-29/h3-5,8-11,14-15H,6-7,12-13,17H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 459.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 87047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).