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

C30H25N3O5S — CID 23804293

IUPAC4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(C(=O)O)cc3)c2C#N)c1OC
InChIInChI=1S/C30H25N3O5S/c1-37-26-10-6-9-22(28(26)38-2)23-17-25(19-7-4-3-5-8-19)33-29(24(23)18-31)39-16-15-27(34)32-21-13-11-20(12-14-21)30(35)36/h3-14,17H,15-16H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyRTBITMPACQVDTD-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.12
Rot. Bonds10

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

4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23804293) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
PubChem CID23804293
Molecular FormulaC30H25N3O5S
Molecular Weight539.61 g/mol
Exact Mass539.15
IUPAC Name4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(C(=O)O)cc3)c2C#N)c1OC
InChIInChI=1S/C30H25N3O5S/c1-37-26-10-6-9-22(28(26)38-2)23-17-25(19-7-4-3-5-8-19)33-29(24(23)18-31)39-16-15-27(34)32-21-13-11-20(12-14-21)30(35)36/h3-14,17H,15-16H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyRTBITMPACQVDTD-UHFFFAOYSA-N
XLogP6.12
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid with MolForge

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Related Compounds

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
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-pyridin-2-ylpropanamide
CID 23861546
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-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148
4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 23861524
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
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 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (CID 23804293) is 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3ccc(C(=O)O)cc3)c2C#N)c1OC.
What is the InChIKey of 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is RTBITMPACQVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-37-26-10-6-9-22(28(26)38-2)23-17-25(19-7-4-3-5-8-19)33-29(24(23)18-31)39-16-15-27(34)32-21-13-11-20(12-14-21)30(35)36/h3-14,17H,15-16H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 539.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23804293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).