N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane

C29H33ClN2O4S — CID 144855664

IUPACN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane
SMILESCC.COCCS(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C27H27ClN2O4S.C2H6/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)35(33)16-15-34-2;1-2/h3-12H,13-17H2,1-2H3,(H,29,30,31);1-2H3
InChIKeyRZUGWUFSZOPSFY-UHFFFAOYSA-N
MW541.11 g/mol
LogP5.78
Rot. Bonds8

About N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane

N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane (PubChem CID 144855664) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane
PubChem CID144855664
Molecular FormulaC29H33ClN2O4S
Molecular Weight541.11 g/mol
Exact Mass540.18
IUPAC NameN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane
SMILESCC.COCCS(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C27H27ClN2O4S.C2H6/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)35(33)16-15-34-2;1-2/h3-12H,13-17H2,1-2H3,(H,29,30,31);1-2H3
InChIKeyRZUGWUFSZOPSFY-UHFFFAOYSA-N
XLogP5.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane?
The IUPAC name of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane (CID 144855664) is N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane.
What is the SMILES notation for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane?
The canonical SMILES for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane is CC.COCCS(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane?
The InChIKey is RZUGWUFSZOPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S.C2H6/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)35(33)16-15-34-2;1-2/h3-12H,13-17H2,1-2H3,(H,29,30,31);1-2H3.
What are the key properties of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane?
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane has a molecular weight of 541.11 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane is sourced from PubChem (CID 144855664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).