S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate

C26H31NO2S — CID 135391863

IUPACS-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate
SMILESCCCCCCCCc1c(-c2ccccc2)c(=O)c2ccccc2n1CC(=O)SC
InChIInChI=1S/C26H31NO2S/c1-3-4-5-6-7-11-18-23-25(20-14-9-8-10-15-20)26(29)21-16-12-13-17-22(21)27(23)19-24(28)30-2/h8-10,12-17H,3-7,11,18-19H2,1-2H3
InChIKeyCAIFWLVHQNTUSM-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.46
Rot. Bonds10

About S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate

S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate (PubChem CID 135391863) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate.

Molecular Properties

Compound NameS-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate
PubChem CID135391863
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC NameS-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate
SMILESCCCCCCCCc1c(-c2ccccc2)c(=O)c2ccccc2n1CC(=O)SC
InChIInChI=1S/C26H31NO2S/c1-3-4-5-6-7-11-18-23-25(20-14-9-8-10-15-20)26(29)21-16-12-13-17-22(21)27(23)19-24(28)30-2/h8-10,12-17H,3-7,11,18-19H2,1-2H3
InChIKeyCAIFWLVHQNTUSM-UHFFFAOYSA-N
XLogP6.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate?
The IUPAC name of S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate (CID 135391863) is S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate.
What is the SMILES notation for S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate?
The canonical SMILES for S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate is CCCCCCCCc1c(-c2ccccc2)c(=O)c2ccccc2n1CC(=O)SC.
What is the InChIKey of S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate?
The InChIKey is CAIFWLVHQNTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-3-4-5-6-7-11-18-23-25(20-14-9-8-10-15-20)26(29)21-16-12-13-17-22(21)27(23)19-24(28)30-2/h8-10,12-17H,3-7,11,18-19H2,1-2H3.
What are the key properties of S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate?
S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate has a molecular weight of 421.61 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(2-octyl-4-oxo-3-phenylquinolin-1-yl)ethanethioate is sourced from PubChem (CID 135391863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).