N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide

C22H28N2OS — CID 2403866

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1
InChIInChI=1S/C22H28N2OS/c1-15-11-17(3)22-19(12-15)16(2)13-21(24-22)26-14-20(25)23-10-9-18-7-5-4-6-8-18/h7,11-13H,4-6,8-10,14H2,1-3H3,(H,23,25)
InChIKeyPXNCOQGETTXBEH-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.26
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 2403866) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
PubChem CID2403866
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1
InChIInChI=1S/C22H28N2OS/c1-15-11-17(3)22-19(12-15)16(2)13-21(24-22)26-14-20(25)23-10-9-18-7-5-4-6-8-18/h7,11-13H,4-6,8-10,14H2,1-3H3,(H,23,25)
InChIKeyPXNCOQGETTXBEH-UHFFFAOYSA-N
XLogP5.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide (CID 2403866) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is PXNCOQGETTXBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-15-11-17(3)22-19(12-15)16(2)13-21(24-22)26-14-20(25)23-10-9-18-7-5-4-6-8-18/h7,11-13H,4-6,8-10,14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 368.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2403866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).