(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

C21H20N2O2S — CID 18626471

IUPAC(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCc1c(OCCn2ccnc2)ccc2c1CC/C(=C\c1cccs1)C2=O
InChIInChI=1S/C21H20N2O2S/c1-15-18-5-4-16(13-17-3-2-12-26-17)21(24)19(18)6-7-20(15)25-11-10-23-9-8-22-14-23/h2-3,6-9,12-14H,4-5,10-11H2,1H3/b16-13+
InChIKeyCXXHRGBROHBOSP-DTQAZKPQSA-N
MW364.47 g/mol
LogP4.54
Rot. Bonds5

About (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 18626471) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID18626471
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCc1c(OCCn2ccnc2)ccc2c1CC/C(=C\c1cccs1)C2=O
InChIInChI=1S/C21H20N2O2S/c1-15-18-5-4-16(13-17-3-2-12-26-17)21(24)19(18)6-7-20(15)25-11-10-23-9-8-22-14-23/h2-3,6-9,12-14H,4-5,10-11H2,1H3/b16-13+
InChIKeyCXXHRGBROHBOSP-DTQAZKPQSA-N
XLogP4.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 18626471) is (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is Cc1c(OCCn2ccnc2)ccc2c1CC/C(=C\c1cccs1)C2=O.
What is the InChIKey of (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is CXXHRGBROHBOSP-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15-18-5-4-16(13-17-3-2-12-26-17)21(24)19(18)6-7-20(15)25-11-10-23-9-8-22-14-23/h2-3,6-9,12-14H,4-5,10-11H2,1H3/b16-13+.
What are the key properties of (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 18626471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).