O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate

C19H23N3O2S — CID 91445036

IUPACO-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate
SMILESCCOCc1nc2cnc3ccccc3c2n1CCCCOC(C)=S
InChIInChI=1S/C19H23N3O2S/c1-3-23-13-18-21-17-12-20-16-9-5-4-8-15(16)19(17)22(18)10-6-7-11-24-14(2)25/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyTVPKIFLEUIBZGL-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.27
Rot. Bonds8

About O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate

O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate (PubChem CID 91445036) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate.

Molecular Properties

Compound NameO-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate
PubChem CID91445036
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameO-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate
SMILESCCOCc1nc2cnc3ccccc3c2n1CCCCOC(C)=S
InChIInChI=1S/C19H23N3O2S/c1-3-23-13-18-21-17-12-20-16-9-5-4-8-15(16)19(17)22(18)10-6-7-11-24-14(2)25/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyTVPKIFLEUIBZGL-UHFFFAOYSA-N
XLogP4.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentanamide
CID 57447092
ethyl 3-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propanoate
CID 57447047
2-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]isoindole-1,3-dione
CID 54490153
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
5-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentane-2-sulfonamide
CID 141135348
2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinoline
CID 118146486
3-[2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylcarbamic acid
CID 67224202
4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 68999938
4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate
CID 91324743
4-[2-(ethoxymethyl)-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl]butan-1-amine
CID 141108816
ethyl 6-(2-propylimidazo[4,5-c]quinolin-1-yl)hexanoate
CID 57447018
tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 126651386

Frequently Asked Questions

What is the IUPAC name of O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate?
The IUPAC name of O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate (CID 91445036) is O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate.
What is the SMILES notation for O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate?
The canonical SMILES for O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate is CCOCc1nc2cnc3ccccc3c2n1CCCCOC(C)=S.
What is the InChIKey of O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate?
The InChIKey is TVPKIFLEUIBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-23-13-18-21-17-12-20-16-9-5-4-8-15(16)19(17)22(18)10-6-7-11-24-14(2)25/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3.
What are the key properties of O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate?
O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate has a molecular weight of 357.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate is sourced from PubChem (CID 91445036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).