ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate

C22H20N2O3S — CID 54360620

IUPACethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate
SMILESCCOC=NC1=C(C#N)C(c2cccs2)C2=C(O1)c1cc(OC)ccc1CC2
InChIInChI=1S/C22H20N2O3S/c1-3-26-13-24-22-18(12-23)20(19-5-4-10-28-19)16-9-7-14-6-8-15(25-2)11-17(14)21(16)27-22/h4-6,8,10-11,13,20H,3,7,9H2,1-2H3
InChIKeyUMFMRIUYXGPFNH-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.03
Rot. Bonds5

About ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate

ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate (PubChem CID 54360620) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate
PubChem CID54360620
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Nameethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate
SMILESCCOC=NC1=C(C#N)C(c2cccs2)C2=C(O1)c1cc(OC)ccc1CC2
InChIInChI=1S/C22H20N2O3S/c1-3-26-13-24-22-18(12-23)20(19-5-4-10-28-19)16-9-7-14-6-8-15(25-2)11-17(14)21(16)27-22/h4-6,8,10-11,13,20H,3,7,9H2,1-2H3
InChIKeyUMFMRIUYXGPFNH-UHFFFAOYSA-N
XLogP5.03
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate?
The IUPAC name of ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate (CID 54360620) is ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate.
What is the SMILES notation for ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate?
The canonical SMILES for ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate is CCOC=NC1=C(C#N)C(c2cccs2)C2=C(O1)c1cc(OC)ccc1CC2.
What is the InChIKey of ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate?
The InChIKey is UMFMRIUYXGPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-26-13-24-22-18(12-23)20(19-5-4-10-28-19)16-9-7-14-6-8-15(25-2)11-17(14)21(16)27-22/h4-6,8,10-11,13,20H,3,7,9H2,1-2H3.
What are the key properties of ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate?
ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate has a molecular weight of 392.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate is sourced from PubChem (CID 54360620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).