2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid

C28H32N2O2S — CID 67877925

IUPAC2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid
SMILESCc1ccc(SCc2cccc(C=Cc3cccc(NCCCC(C)(C)C(=O)O)c3)n2)cc1
InChIInChI=1S/C28H32N2O2S/c1-21-11-15-26(16-12-21)33-20-25-10-5-8-23(30-25)14-13-22-7-4-9-24(19-22)29-18-6-17-28(2,3)27(31)32/h4-5,7-16,19,29H,6,17-18,20H2,1-3H3,(H,31,32)
InChIKeyTUYHAYIUQAWPHP-UHFFFAOYSA-N
MW460.64 g/mol
LogP7.16
Rot. Bonds11

About 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid

2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid (PubChem CID 67877925) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid
PubChem CID67877925
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid
SMILESCc1ccc(SCc2cccc(C=Cc3cccc(NCCCC(C)(C)C(=O)O)c3)n2)cc1
InChIInChI=1S/C28H32N2O2S/c1-21-11-15-26(16-12-21)33-20-25-10-5-8-23(30-25)14-13-22-7-4-9-24(19-22)29-18-6-17-28(2,3)27(31)32/h4-5,7-16,19,29H,6,17-18,20H2,1-3H3,(H,31,32)
InChIKeyTUYHAYIUQAWPHP-UHFFFAOYSA-N
XLogP7.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid (CID 67877925) is 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid is Cc1ccc(SCc2cccc(C=Cc3cccc(NCCCC(C)(C)C(=O)O)c3)n2)cc1.
What is the InChIKey of 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid?
The InChIKey is TUYHAYIUQAWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-21-11-15-26(16-12-21)33-20-25-10-5-8-23(30-25)14-13-22-7-4-9-24(19-22)29-18-6-17-28(2,3)27(31)32/h4-5,7-16,19,29H,6,17-18,20H2,1-3H3,(H,31,32).
What are the key properties of 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid?
2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid has a molecular weight of 460.64 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[3-[2-[6-[(4-methylphenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]anilino]pentanoic acid is sourced from PubChem (CID 67877925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).