(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

C21H20N2O2S2 — CID 18626534

IUPAC(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCSc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)s1
InChIInChI=1S/C21H20N2O2S2/c1-26-20-7-5-18(27-20)13-16-3-2-15-12-17(4-6-19(15)21(16)24)25-11-10-23-9-8-22-14-23/h4-9,12-14H,2-3,10-11H2,1H3/b16-13+
InChIKeyVAPMDARUAQHYBA-DTQAZKPQSA-N
MW396.54 g/mol
LogP4.96
Rot. Bonds6

About (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 18626534) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID18626534
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCSc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)s1
InChIInChI=1S/C21H20N2O2S2/c1-26-20-7-5-18(27-20)13-16-3-2-15-12-17(4-6-19(15)21(16)24)25-11-10-23-9-8-22-14-23/h4-9,12-14H,2-3,10-11H2,1H3/b16-13+
InChIKeyVAPMDARUAQHYBA-DTQAZKPQSA-N
XLogP4.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 18626534) is (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is CSc1ccc(/C=C2\CCc3cc(OCCn4ccnc4)ccc3C2=O)s1.
What is the InChIKey of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is VAPMDARUAQHYBA-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-26-20-7-5-18(27-20)13-16-3-2-15-12-17(4-6-19(15)21(16)24)25-11-10-23-9-8-22-14-23/h4-9,12-14H,2-3,10-11H2,1H3/b16-13+.
What are the key properties of (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 396.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 18626534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).