methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate

C25H26N2O4S — CID 91468437

IUPACmethyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1c(OCCc2ccccc2-n2ccnc2)ccc2c1CCCC2=O
InChIInChI=1S/C25H26N2O4S/c1-30-25(29)16-32-15-21-19-6-4-8-23(28)20(19)9-10-24(21)31-14-11-18-5-2-3-7-22(18)27-13-12-26-17-27/h2-3,5,7,9-10,12-13,17H,4,6,8,11,14-16H2,1H3
InChIKeyIHSLYEJKBQWYLI-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.42
Rot. Bonds9

About methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate

methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate (PubChem CID 91468437) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate
PubChem CID91468437
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namemethyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1c(OCCc2ccccc2-n2ccnc2)ccc2c1CCCC2=O
InChIInChI=1S/C25H26N2O4S/c1-30-25(29)16-32-15-21-19-6-4-8-23(28)20(19)9-10-24(21)31-14-11-18-5-2-3-7-22(18)27-13-12-26-17-27/h2-3,5,7,9-10,12-13,17H,4,6,8,11,14-16H2,1H3
InChIKeyIHSLYEJKBQWYLI-UHFFFAOYSA-N
XLogP4.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate (CID 91468437) is methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate is COC(=O)CSCc1c(OCCc2ccccc2-n2ccnc2)ccc2c1CCCC2=O.
What is the InChIKey of methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate?
The InChIKey is IHSLYEJKBQWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-30-25(29)16-32-15-21-19-6-4-8-23(28)20(19)9-10-24(21)31-14-11-18-5-2-3-7-22(18)27-13-12-26-17-27/h2-3,5,7,9-10,12-13,17H,4,6,8,11,14-16H2,1H3.
What are the key properties of methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate?
methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate has a molecular weight of 450.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2-imidazol-1-ylphenyl)ethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]acetate is sourced from PubChem (CID 91468437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).