benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate

C23H21NO2S — CID 139662146

IUPACbenzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate
SMILESO=C(OCc1ccccc1)C(CCSc1ccc2ccccc2c1)C1C=N1
InChIInChI=1S/C23H21NO2S/c25-23(26-16-17-6-2-1-3-7-17)21(22-15-24-22)12-13-27-20-11-10-18-8-4-5-9-19(18)14-20/h1-11,14-15,21-22H,12-13,16H2
InChIKeyPLQFEWCBJPELDO-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.13
Rot. Bonds8

About benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate

benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate (PubChem CID 139662146) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate
PubChem CID139662146
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Namebenzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate
SMILESO=C(OCc1ccccc1)C(CCSc1ccc2ccccc2c1)C1C=N1
InChIInChI=1S/C23H21NO2S/c25-23(26-16-17-6-2-1-3-7-17)21(22-15-24-22)12-13-27-20-11-10-18-8-4-5-9-19(18)14-20/h1-11,14-15,21-22H,12-13,16H2
InChIKeyPLQFEWCBJPELDO-UHFFFAOYSA-N
XLogP5.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
CID 19802326
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
CID 70387278
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl carbamate;heptahydrochloride
CID 141351835
1-naphthalen-2-ylsulfanylpentan-3-amine
CID 153445073
4-(2-naphthalen-2-ylsulfanylethyl)pyridine
CID 3627632
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57038692
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl (2R)-3-naphthalen-2-yl-2-(2-naphthalen-2-ylacetyl)oxypropanoate
CID 153297044
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate?
The IUPAC name of benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate (CID 139662146) is benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate.
What is the SMILES notation for benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate?
The canonical SMILES for benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate is O=C(OCc1ccccc1)C(CCSc1ccc2ccccc2c1)C1C=N1.
What is the InChIKey of benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate?
The InChIKey is PLQFEWCBJPELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(26-16-17-6-2-1-3-7-17)21(22-15-24-22)12-13-27-20-11-10-18-8-4-5-9-19(18)14-20/h1-11,14-15,21-22H,12-13,16H2.
What are the key properties of benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate?
benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate has a molecular weight of 375.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2H-azirin-2-yl)-4-naphthalen-2-ylsulfanylbutanoate is sourced from PubChem (CID 139662146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).