methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C17H16O3S — CID 70691567

IUPACmethyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1O2
InChIInChI=1S/C17H16O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11,13H,6-7,9H2,1H3
InChIKeySOIKHMSXRURTFX-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.78
Rot. Bonds2

About methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70691567) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70691567
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1O2
InChIInChI=1S/C17H16O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11,13H,6-7,9H2,1H3
InChIKeySOIKHMSXRURTFX-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681055
Methyl 3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691565
methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70691572
Methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70695768
3-(1-Benzothiophen-2-yl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 118723710
2-(1-Propyl-3,4-dihydrobenzothiopheno[2,3-c]pyran-1-yl)acetic acid
CID 11601725
4-(benzothiophen-2-yl)-2-methyl-2H-furan-5-one
CID 506551
Methyl 3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691568
Benzo[b]thiophene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 13213862
4-(1-Benzothiophen-2-yl)-5-(3-fluorophenyl)-3-methylideneoxolan-2-one
CID 168869928
4-(1-Benzothiophen-2-yl)-5-(4-fluorophenyl)-3-methylideneoxolan-2-one
CID 168869948
4-(1-Benzothiophen-2-yl)-5-(2-fluorophenyl)-3-methylideneoxolan-2-one
CID 168869954

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70691567) is methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1O2.
What is the InChIKey of methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is SOIKHMSXRURTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11,13H,6-7,9H2,1H3.
What are the key properties of methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70691567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).