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

C20H19NO3S — CID 171970922

IUPACbenzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=Cc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C20H19NO3S/c22-11-19-10-16(13-25-19)15-8-17-6-7-18(9-15)21(17)20(23)24-12-14-4-2-1-3-5-14/h1-5,8,10-11,13,17-18H,6-7,9,12H2
InChIKeyLUPZQHTVPHXPST-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.52
Rot. Bonds4

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

benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970922) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970922
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Namebenzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=Cc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C20H19NO3S/c22-11-19-10-16(13-25-19)15-8-17-6-7-18(9-15)21(17)20(23)24-12-14-4-2-1-3-5-14/h1-5,8,10-11,13,17-18H,6-7,9,12H2
InChIKeyLUPZQHTVPHXPST-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969011
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970922) is benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=Cc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cs1.
What is the InChIKey of benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LUPZQHTVPHXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c22-11-19-10-16(13-25-19)15-8-17-6-7-18(9-15)21(17)20(23)24-12-14-4-2-1-3-5-14/h1-5,8,10-11,13,17-18H,6-7,9,12H2.
What are the key properties of benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).