5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one

C28H26N2O3S — CID 10205453

IUPAC5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CS(=O)c1ccccc1
InChIInChI=1S/C28H26N2O3S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-34(32)22-10-5-2-6-11-22)33-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2
InChIKeySYWXFHMLVINLCF-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.53
Rot. Bonds8

About 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one

5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10205453) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10205453
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CS(=O)c1ccccc1
InChIInChI=1S/C28H26N2O3S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-34(32)22-10-5-2-6-11-22)33-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2
InChIKeySYWXFHMLVINLCF-UHFFFAOYSA-N
XLogP5.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828856
2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 22324785
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 87972817
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10115053
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
CID 10232342
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 10205453) is 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CS(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SYWXFHMLVINLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c31-26-13-7-12-23-24(26)14-15-27(25(23)19-34(32)22-10-5-2-6-11-22)33-28(18-30-17-16-29-20-30)21-8-3-1-4-9-21/h1-6,8-11,14-17,20,28H,7,12-13,18-19H2.
What are the key properties of 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 470.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).