1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one

C21H21NOS — CID 161408264

IUPAC1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one
SMILESCc1cc(S)c2nccc(C(=O)CCC(C)c3ccccc3)c2c1
InChIInChI=1S/C21H21NOS/c1-14-12-18-17(10-11-22-21(18)20(24)13-14)19(23)9-8-15(2)16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9H2,1-2H3
InChIKeyVVDDMFFREZIUTR-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.60
Rot. Bonds5

About 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one

1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one (PubChem CID 161408264) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one.

Molecular Properties

Compound Name1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one
PubChem CID161408264
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one
SMILESCc1cc(S)c2nccc(C(=O)CCC(C)c3ccccc3)c2c1
InChIInChI=1S/C21H21NOS/c1-14-12-18-17(10-11-22-21(18)20(24)13-14)19(23)9-8-15(2)16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9H2,1-2H3
InChIKeyVVDDMFFREZIUTR-UHFFFAOYSA-N
XLogP5.60
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one?
The IUPAC name of 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one (CID 161408264) is 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one.
What is the SMILES notation for 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one?
The canonical SMILES for 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one is Cc1cc(S)c2nccc(C(=O)CCC(C)c3ccccc3)c2c1.
What is the InChIKey of 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one?
The InChIKey is VVDDMFFREZIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-14-12-18-17(10-11-22-21(18)20(24)13-14)19(23)9-8-15(2)16-6-4-3-5-7-16/h3-7,10-13,15,24H,8-9H2,1-2H3.
What are the key properties of 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one?
1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one has a molecular weight of 335.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one is sourced from PubChem (CID 161408264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).