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

Name: Benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₉NO₃S — CID 171970922

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID	171970922
Molecular Formula	C₂₀H₁₉NO₃S
Molecular Weight	353.44 g/mol
Exact Mass	353.11
IUPAC Name	benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILES	O=Cc1cc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cs1
InChI	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
InChIKey	LUPZQHTVPHXPST-UHFFFAOYSA-N
XLogP	4.52
TPSA	46.61 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 171970922 — identifiers, structure, computed properties (public domain)

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