S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate

C21H28N4O2S — CID 130233004

IUPACS-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCSC(=O)CC
InChIInChI=1S/C21H28N4O2S/c1-3-5-12-17-24-19-20(15-10-6-7-11-16(15)23-21(19)22)25(17)27-13-8-9-14-28-18(26)4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H2,22,23)
InChIKeyFGIUUISKAPFRHY-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.39
Rot. Bonds10

About S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate

S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate (PubChem CID 130233004) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate.

Molecular Properties

Compound NameS-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
PubChem CID130233004
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameS-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCSC(=O)CC
InChIInChI=1S/C21H28N4O2S/c1-3-5-12-17-24-19-20(15-10-6-7-11-16(15)23-21(19)22)25(17)27-13-8-9-14-28-18(26)4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H2,22,23)
InChIKeyFGIUUISKAPFRHY-UHFFFAOYSA-N
XLogP4.39
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
CID 66765685
S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
CID 166661227
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]octadecanamide
CID 151097826
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl carbamate;2,2-dimethylpentane
CID 144759222
benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-6-hydrazinylpyridine-3-carboxamide
CID 141350943
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 123998715
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tetradecylsulfanylbutanamide
CID 150695093
2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
CID 154666615
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tridecoxybutanamide
CID 142540673
N-[4-[2-butyl-4-(dimethylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]propanamide
CID 130232255
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate?
The IUPAC name of S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate (CID 130233004) is S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate.
What is the SMILES notation for S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate?
The canonical SMILES for S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate is CCCCc1nc2c(N)nc3ccccc3c2n1OCCCCSC(=O)CC.
What is the InChIKey of S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate?
The InChIKey is FGIUUISKAPFRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-5-12-17-24-19-20(15-10-6-7-11-16(15)23-21(19)22)25(17)27-13-8-9-14-28-18(26)4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H2,22,23).
What are the key properties of S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate?
S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate has a molecular weight of 400.55 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate is sourced from PubChem (CID 130233004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).