N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide

C21H21ClN2OS2 — CID 7630283

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NCCSc2ccc(Cl)cc2)nc2c(C)cccc12
InChIInChI=1S/C21H21ClN2OS2/c1-14-4-3-5-18-15(2)12-20(24-21(14)18)27-13-19(25)23-10-11-26-17-8-6-16(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyVVQLJMOUTGVDPW-UHFFFAOYSA-N
MW417.00 g/mol
LogP5.51
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 7630283) has the molecular formula C21H21ClN2OS2 and a molecular weight of 417.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
PubChem CID7630283
Molecular FormulaC21H21ClN2OS2
Molecular Weight417.00 g/mol
Exact Mass416.08
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NCCSc2ccc(Cl)cc2)nc2c(C)cccc12
InChIInChI=1S/C21H21ClN2OS2/c1-14-4-3-5-18-15(2)12-20(24-21(14)18)27-13-19(25)23-10-11-26-17-8-6-16(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyVVQLJMOUTGVDPW-UHFFFAOYSA-N
XLogP5.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 686722
N-[2-(4-chlorophenyl)sulfanylethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 7630379
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 39757967
2-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7743687
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 7363691
2-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-methylamino]-N-propylacetamide
CID 9456581
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40529800
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22695400
N-benzyl-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 22695408
1-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylethanone
CID 46302921
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 7363718
N-(2,4-dichlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302825

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide (CID 7630283) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)NCCSc2ccc(Cl)cc2)nc2c(C)cccc12.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is VVQLJMOUTGVDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS2/c1-14-4-3-5-18-15(2)12-20(24-21(14)18)27-13-19(25)23-10-11-26-17-8-6-16(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 417.00 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7630283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).