2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C28H22N2O4S — CID 53270237

IUPAC2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C(=O)O)c3ccccc3)c2C#N)c1
InChIInChI=1S/C28H22N2O4S/c1-33-20-13-14-25(34-2)22(15-20)21-16-24(18-9-5-3-6-10-18)30-27(23(21)17-29)35-26(28(31)32)19-11-7-4-8-12-19/h3-16,26H,1-2H3,(H,31,32)
InChIKeyZXXTVZBQJOVSID-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.22
Rot. Bonds8

About 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 53270237) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID53270237
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C(=O)O)c3ccccc3)c2C#N)c1
InChIInChI=1S/C28H22N2O4S/c1-33-20-13-14-25(34-2)22(15-20)21-16-24(18-9-5-3-6-10-18)30-27(23(21)17-29)35-26(28(31)32)19-11-7-4-8-12-19/h3-16,26H,1-2H3,(H,31,32)
InChIKeyZXXTVZBQJOVSID-UHFFFAOYSA-N
XLogP6.22
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
CID 143568493
4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 87047537
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]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942676
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
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-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047910
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 158600689

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 53270237) is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C(=O)O)c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is ZXXTVZBQJOVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/c1-33-20-13-14-25(34-2)22(15-20)21-16-24(18-9-5-3-6-10-18)30-27(23(21)17-29)35-26(28(31)32)19-11-7-4-8-12-19/h3-16,26H,1-2H3,(H,31,32).
What are the key properties of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 482.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 53270237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).