N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide

C26H39ClN2OS — CID 54359362

IUPACN-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(OC)cc(Cl)c2ncccc12
InChIInChI=1S/C26H39ClN2OS/c1-4-6-8-10-11-13-16-20(15-12-9-7-5-2)26(31)29-25-21-17-14-18-28-24(21)22(27)19-23(25)30-3/h14,17-20H,4-13,15-16H2,1-3H3,(H,29,31)
InChIKeyULKDIKFCPPJGBM-UHFFFAOYSA-N
MW463.13 g/mol
LogP8.97
Rot. Bonds15

About N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide

N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide (PubChem CID 54359362) has the molecular formula C26H39ClN2OS and a molecular weight of 463.13 g/mol. Its IUPAC name is N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide.

Molecular Properties

Compound NameN-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide
PubChem CID54359362
Molecular FormulaC26H39ClN2OS
Molecular Weight463.13 g/mol
Exact Mass462.25
IUPAC NameN-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(OC)cc(Cl)c2ncccc12
InChIInChI=1S/C26H39ClN2OS/c1-4-6-8-10-11-13-16-20(15-12-9-7-5-2)26(31)29-25-21-17-14-18-28-24(21)22(27)19-23(25)30-3/h14,17-20H,4-13,15-16H2,1-3H3,(H,29,31)
InChIKeyULKDIKFCPPJGBM-UHFFFAOYSA-N
XLogP8.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.13
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide?
The IUPAC name of N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide (CID 54359362) is N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide.
What is the SMILES notation for N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide?
The canonical SMILES for N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide is CCCCCCCCC(CCCCCC)C(=S)Nc1c(OC)cc(Cl)c2ncccc12.
What is the InChIKey of N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide?
The InChIKey is ULKDIKFCPPJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2OS/c1-4-6-8-10-11-13-16-20(15-12-9-7-5-2)26(31)29-25-21-17-14-18-28-24(21)22(27)19-23(25)30-3/h14,17-20H,4-13,15-16H2,1-3H3,(H,29,31).
What are the key properties of N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide?
N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide has a molecular weight of 463.13 g/mol, XLogP of 8.97, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide is sourced from PubChem (CID 54359362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).