(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

C18H21N5O3S — CID 53295850

IUPAC(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C)CC3)on1
InChIInChI=1S/C18H21N5O3S/c1-12-3-4-15-13(7-12)8-14(9-19)18(20-15)27-11-16(24)21-17-10-23(22-26-17)5-6-25-2/h8,10,12H,3-7,11H2,1-2H3
InChIKeyFINGHCIXEOWYLC-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.18
Rot. Bonds7

About (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53295850) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53295850
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C)CC3)on1
InChIInChI=1S/C18H21N5O3S/c1-12-3-4-15-13(7-12)8-14(9-19)18(20-15)27-11-16(24)21-17-10-23(22-26-17)5-6-25-2/h8,10,12H,3-7,11H2,1-2H3
InChIKeyFINGHCIXEOWYLC-UHFFFAOYSA-N
XLogP1.18
TPSA111.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (CID 53295850) is (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is COCC[n+]1cc(/N=C(/[O-])CSc2nc3c(cc2C#N)CC(C)CC3)on1.
What is the InChIKey of (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is FINGHCIXEOWYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-12-3-4-15-13(7-12)8-14(9-19)18(20-15)27-11-16(24)21-17-10-23(22-26-17)5-6-25-2/h8,10,12H,3-7,11H2,1-2H3.
What are the key properties of (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
(1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 387.47 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53295850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).