5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one

C20H19NOS — CID 161319830

IUPAC5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one
SMILESO=C(CCCCc1ccccc1)c1ccc(S)c2ncccc12
InChIInChI=1S/C20H19NOS/c22-18(11-5-4-9-15-7-2-1-3-8-15)16-12-13-19(23)20-17(16)10-6-14-21-20/h1-3,6-8,10,12-14,23H,4-5,9,11H2
InChIKeyVJZJSCJWIPCCBD-UHFFFAOYSA-N
MW321.45 g/mol
LogP5.12
Rot. Bonds6

About 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one

5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one (PubChem CID 161319830) has the molecular formula C20H19NOS and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one.

Molecular Properties

Compound Name5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one
PubChem CID161319830
Molecular FormulaC20H19NOS
Molecular Weight321.45 g/mol
Exact Mass321.12
IUPAC Name5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one
SMILESO=C(CCCCc1ccccc1)c1ccc(S)c2ncccc12
InChIInChI=1S/C20H19NOS/c22-18(11-5-4-9-15-7-2-1-3-8-15)16-12-13-19(23)20-17(16)10-6-14-21-20/h1-3,6-8,10,12-14,23H,4-5,9,11H2
InChIKeyVJZJSCJWIPCCBD-UHFFFAOYSA-N
XLogP5.12
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-(8-sulfanylquinolin-5-yl)propan-1-one
CID 157109723
4-phenyl-1-quinolin-8-ylbutan-1-one
CID 105093201
N-(2-amino-2-oxoethyl)-4-oxo-4-(8-sulfanylquinolin-5-yl)butanamide
CID 158160980
N-benzyl-N-propan-2-yl-8-sulfanylquinoline-5-carboxamide
CID 159978854
4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one
CID 161265475
1,9-diphenylnonan-5-one
CID 23467830
CID 20678160
CID 20678160
N-[2-(dimethylamino)ethyl]-N-ethyl-8-sulfanylquinoline-5-carboxamide
CID 161259110
4-hydroxy-1-phenyl-3-(7-phenylheptanoyl)-1,8-naphthyridin-2-one
CID 68947735
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
8-hydroxy-N-(4-phenylbutyl)quinoline-7-carboxamide;methane
CID 157185579
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one?
The IUPAC name of 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one (CID 161319830) is 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one.
What is the SMILES notation for 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one?
The canonical SMILES for 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one is O=C(CCCCc1ccccc1)c1ccc(S)c2ncccc12.
What is the InChIKey of 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one?
The InChIKey is VJZJSCJWIPCCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c22-18(11-5-4-9-15-7-2-1-3-8-15)16-12-13-19(23)20-17(16)10-6-14-21-20/h1-3,6-8,10,12-14,23H,4-5,9,11H2.
What are the key properties of 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one?
5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one has a molecular weight of 321.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one is sourced from PubChem (CID 161319830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).