(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

C21H20N2O2S — CID 18626508

IUPAC(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCC(COc1ccc2c(c1)CC/C(=C\c1cccs1)C2=O)n1ccnc1
InChIInChI=1S/C21H20N2O2S/c1-15(23-9-8-22-14-23)13-25-18-6-7-20-16(11-18)4-5-17(21(20)24)12-19-3-2-10-26-19/h2-3,6-12,14-15H,4-5,13H2,1H3/b17-12+
InChIKeyASMGJMRVIMEBGC-SFQUDFHCSA-N
MW364.47 g/mol
LogP4.80
Rot. Bonds5

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

(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 18626508) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID18626508
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCC(COc1ccc2c(c1)CC/C(=C\c1cccs1)C2=O)n1ccnc1
InChIInChI=1S/C21H20N2O2S/c1-15(23-9-8-22-14-23)13-25-18-6-7-20-16(11-18)4-5-17(21(20)24)12-19-3-2-10-26-19/h2-3,6-12,14-15H,4-5,13H2,1H3/b17-12+
InChIKeyASMGJMRVIMEBGC-SFQUDFHCSA-N
XLogP4.80
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 ≤ 54.80
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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Related Compounds

Methyl 5-[2-(imidazol-1-yl)-1-(thiazol-2-yl)ethoxy]-2-(4-fluorophenethyl)benzoate
CID 18324507
(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 18626475
2-[(4-Fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 54044193
6-[(1R)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 10088145
(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10113268
5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
6-[2-(1H-1-Imidazolyl)-1-phenylethoxy]-1,2,3,4-tetrahydro-1-naphthalenone
CID 10268489
(S)-6-[2-(1H-imidazol-1-yl)-1-phenylethoxy]-5-[(phenylsulfonyl)methyl]-3,4-dihydro-1(2H)-naphthalenone
CID 10345317
[4-[3-[4-(2-Imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate
CID 12992494
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
CID 12992495
5-[2-(1-Imidazolyl)ethoxy]benzo[b]thiophene-2-carboxylic acid methyl ester
CID 13663016
Methyl 6-(2-imidazol-1-ylethoxy)-3-methyl-1-benzothiophene-2-carboxylate
CID 13663017

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 18626508) is (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is CC(COc1ccc2c(c1)CC/C(=C\c1cccs1)C2=O)n1ccnc1.
What is the InChIKey of (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is ASMGJMRVIMEBGC-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15(23-9-8-22-14-23)13-25-18-6-7-20-16(11-18)4-5-17(21(20)24)12-19-3-2-10-26-19/h2-3,6-12,14-15H,4-5,13H2,1H3/b17-12+.
What are the key properties of (2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.80, 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-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 18626508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).