methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H18O3S — CID 70695768

IUPACmethyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3cccs3)c2)CC2CCC1O2
InChIInChI=1S/C19H18O3S/c1-21-19(20)18-15(11-14-7-8-16(18)22-14)12-4-2-5-13(10-12)17-6-3-9-23-17/h2-6,9-10,14,16H,7-8,11H2,1H3
InChIKeyPSBDCZZMKYJTOI-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.29
Rot. Bonds3

About methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70695768) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70695768
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Namemethyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3cccs3)c2)CC2CCC1O2
InChIInChI=1S/C19H18O3S/c1-21-19(20)18-15(11-14-7-8-16(18)22-14)12-4-2-5-13(10-12)17-6-3-9-23-17/h2-6,9-10,14,16H,7-8,11H2,1H3
InChIKeyPSBDCZZMKYJTOI-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70695768) is methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cccc(-c3cccs3)c2)CC2CCC1O2.
What is the InChIKey of methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PSBDCZZMKYJTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-21-19(20)18-15(11-14-7-8-16(18)22-14)12-4-2-5-13(10-12)17-6-3-9-23-17/h2-6,9-10,14,16H,7-8,11H2,1H3.
What are the key properties of methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70695768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).