2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

C26H24N2O3S — CID 1440307

IUPAC2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
InChIInChI=1S/C26H24N2O3S/c1-30-21-12-13-24(31-2)23(16-21)27-25(29)17-32-26-20(14-18-8-4-3-5-9-18)15-19-10-6-7-11-22(19)28-26/h3-13,15-16H,14,17H2,1-2H3,(H,27,29)
InChIKeyMOEQUVCKTYBKCY-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.57
Rot. Bonds8

About 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide

2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 1440307) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID1440307
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
InChIInChI=1S/C26H24N2O3S/c1-30-21-12-13-24(31-2)23(16-21)27-25(29)17-32-26-20(14-18-8-4-3-5-9-18)15-19-10-6-7-11-22(19)28-26/h3-13,15-16H,14,17H2,1-2H3,(H,27,29)
InChIKeyMOEQUVCKTYBKCY-UHFFFAOYSA-N
XLogP5.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide (CID 1440307) is 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1.
What is the InChIKey of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is MOEQUVCKTYBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-30-21-12-13-24(31-2)23(16-21)27-25(29)17-32-26-20(14-18-8-4-3-5-9-18)15-19-10-6-7-11-22(19)28-26/h3-13,15-16H,14,17H2,1-2H3,(H,27,29).
What are the key properties of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide?
2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 444.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1440307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).