ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate

C22H17FN2O2S — CID 168859829

IUPACethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(F)cc2)c2sc3c(C)cccc3c2O1
InChIInChI=1S/C22H17FN2O2S/c1-3-26-12-25-22-17(11-24)18(14-7-9-15(23)10-8-14)21-19(27-22)16-6-4-5-13(2)20(16)28-21/h4-10,12,18H,3H2,1-2H3/b25-12+
InChIKeyUEQPKYGQSJBWHS-BRJLIKDPSA-N
MW392.46 g/mol
LogP5.67
Rot. Bonds4

About ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate

ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate (PubChem CID 168859829) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
PubChem CID168859829
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Nameethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(F)cc2)c2sc3c(C)cccc3c2O1
InChIInChI=1S/C22H17FN2O2S/c1-3-26-12-25-22-17(11-24)18(14-7-9-15(23)10-8-14)21-19(27-22)16-6-4-5-13(2)20(16)28-21/h4-10,12,18H,3H2,1-2H3/b25-12+
InChIKeyUEQPKYGQSJBWHS-BRJLIKDPSA-N
XLogP5.67
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 155927271
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 165111952
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
CID 102552216
ethyl (1E)-N-[9-chloro-3-cyano-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 167529843
2-amino-6-bromo-4-(4-chlorophenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 155813563
(6R)-4-amino-6-(4-fluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1003178
ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686
[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
CID 134873516
2-[2-(4-fluorophenyl)-15-methyl-4-oxo-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaen-6-yl]-N-phenylacetamide
CID 169448268
ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate
CID 54360620

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate (CID 168859829) is ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2ccc(F)cc2)c2sc3c(C)cccc3c2O1.
What is the InChIKey of ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The InChIKey is UEQPKYGQSJBWHS-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-3-26-12-25-22-17(11-24)18(14-7-9-15(23)10-8-14)21-19(27-22)16-6-4-5-13(2)20(16)28-21/h4-10,12,18H,3H2,1-2H3/b25-12+.
What are the key properties of ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate has a molecular weight of 392.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate is sourced from PubChem (CID 168859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).