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

C30H25N3O5S — CID 23998412

IUPAC3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2C#N)c1
InChIInChI=1S/C30H25N3O5S/c1-18(28(34)32-21-11-7-10-20(14-21)30(35)36)39-29-25(17-31)23(16-26(33-29)19-8-5-4-6-9-19)24-15-22(37-2)12-13-27(24)38-3/h4-16,18H,1-3H3,(H,32,34)(H,35,36)
InChIKeyBAGNEODPGQYYLV-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.12
Rot. Bonds9

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

3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23998412) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
PubChem CID23998412
Molecular FormulaC30H25N3O5S
Molecular Weight539.61 g/mol
Exact Mass539.15
IUPAC Name3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2C#N)c1
InChIInChI=1S/C30H25N3O5S/c1-18(28(34)32-21-11-7-10-20(14-21)30(35)36)39-29-25(17-31)23(16-26(33-29)19-8-5-4-6-9-19)24-15-22(37-2)12-13-27(24)38-3/h4-16,18H,1-3H3,(H,32,34)(H,35,36)
InChIKeyBAGNEODPGQYYLV-UHFFFAOYSA-N
XLogP6.12
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid with MolForge

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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942676
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 3165465
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
(2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99679820
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40552281
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167
(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid (CID 23998412) is 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2C#N)c1.
What is the InChIKey of 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is BAGNEODPGQYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-18(28(34)32-21-11-7-10-20(14-21)30(35)36)39-29-25(17-31)23(16-26(33-29)19-8-5-4-6-9-19)24-15-22(37-2)12-13-27(24)38-3/h4-16,18H,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid?
3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 539.61 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23998412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).