3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid

C26H26BrNO4S2 — CID 19930509

IUPAC3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1)C(=O)O
InChIInChI=1S/C26H26BrNO4S2/c1-26(2,25(31)32)16-34-24(33-13-12-23(29)30)19-5-3-4-17(14-19)6-10-21-11-8-18-7-9-20(27)15-22(18)28-21/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,29,30)(H,31,32)/b10-6+
InChIKeyFCEGULSVYSPJRS-UXBLZVDNSA-N
MW560.54 g/mol
LogP7.22
Rot. Bonds11

About 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid

3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 19930509) has the molecular formula C26H26BrNO4S2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid
PubChem CID19930509
Molecular FormulaC26H26BrNO4S2
Molecular Weight560.54 g/mol
Exact Mass559.05
IUPAC Name3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1)C(=O)O
InChIInChI=1S/C26H26BrNO4S2/c1-26(2,25(31)32)16-34-24(33-13-12-23(29)30)19-5-3-4-17(14-19)6-10-21-11-8-18-7-9-20(27)15-22(18)28-21/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,29,30)(H,31,32)/b10-6+
InChIKeyFCEGULSVYSPJRS-UXBLZVDNSA-N
XLogP7.22
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid (CID 19930509) is 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1)C(=O)O.
What is the InChIKey of 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is FCEGULSVYSPJRS-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H26BrNO4S2/c1-26(2,25(31)32)16-34-24(33-13-12-23(29)30)19-5-3-4-17(14-19)6-10-21-11-8-18-7-9-20(27)15-22(18)28-21/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,29,30)(H,31,32)/b10-6+.
What are the key properties of 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid?
3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 560.54 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19930509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).