1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone

C20H19NOS — CID 18790524

IUPAC1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
SMILESCC(C)c1ccc(C(=O)CSc2ccnc3ccccc23)cc1
InChIInChI=1S/C20H19NOS/c1-14(2)15-7-9-16(10-8-15)19(22)13-23-20-11-12-21-18-6-4-3-5-17(18)20/h3-12,14H,13H2,1-2H3
InChIKeyHPXRVFQNEHZKJX-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.33
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone

1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone (PubChem CID 18790524) has the molecular formula C20H19NOS and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
PubChem CID18790524
Molecular FormulaC20H19NOS
Molecular Weight321.44 g/mol
Exact Mass321.12
IUPAC Name1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
SMILESCC(C)c1ccc(C(=O)CSc2ccnc3ccccc23)cc1
InChIInChI=1S/C20H19NOS/c1-14(2)15-7-9-16(10-8-15)19(22)13-23-20-11-12-21-18-6-4-3-5-17(18)20/h3-12,14H,13H2,1-2H3
InChIKeyHPXRVFQNEHZKJX-UHFFFAOYSA-N
XLogP5.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone
CID 18790583
ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 15458327
2-quinolin-4-ylsulfanylacetohydrazide
CID 57355260
2-(2-fluorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43412043
phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 18790523
ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 18790566
(E)-1-(4-propan-2-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19557372
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
CID 54240677
2-methyl-3-quinolin-4-ylsulfanylpropan-1-ol
CID 66105524
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone?
The IUPAC name of 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone (CID 18790524) is 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone is CC(C)c1ccc(C(=O)CSc2ccnc3ccccc23)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone?
The InChIKey is HPXRVFQNEHZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c1-14(2)15-7-9-16(10-8-15)19(22)13-23-20-11-12-21-18-6-4-3-5-17(18)20/h3-12,14H,13H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone?
1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone has a molecular weight of 321.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone is sourced from PubChem (CID 18790524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).