benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H21NO2S — CID 171971587

IUPACbenzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H21NO2S/c1-14-7-10-19(24-14)16-11-17-8-9-18(12-16)21(17)20(22)23-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3
InChIKeyGXQMJCFPZTTYDD-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.01
Rot. Bonds3

About benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171971587) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171971587
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namebenzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H21NO2S/c1-14-7-10-19(24-14)16-11-17-8-9-18(12-16)21(17)20(22)23-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3
InChIKeyGXQMJCFPZTTYDD-UHFFFAOYSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969548
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(5-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969879
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969438
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171971587) is benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is GXQMJCFPZTTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-14-7-10-19(24-14)16-11-17-8-9-18(12-16)21(17)20(22)23-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3.
What are the key properties of benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171971587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).