(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane

C13H15NO6S — CID 6448234

IUPAC(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane
SMILESO=C(O)/C=C/C(=O)O.c1csc(C23CNCC(CO2)O3)c1
InChIInChI=1S/C9H11NO2S.C4H4O4/c1-2-8(13-3-1)9-6-10-4-7(12-9)5-11-9;5-3(6)1-2-4(7)8/h1-3,7,10H,4-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyINCGPSFDWSRLAK-WLHGVMLRSA-N
MW313.33 g/mol
LogP0.63
Rot. Bonds3

About (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane (PubChem CID 6448234) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane
PubChem CID6448234
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane
SMILESO=C(O)/C=C/C(=O)O.c1csc(C23CNCC(CO2)O3)c1
InChIInChI=1S/C9H11NO2S.C4H4O4/c1-2-8(13-3-1)9-6-10-4-7(12-9)5-11-9;5-3(6)1-2-4(7)8/h1-3,7,10H,4-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyINCGPSFDWSRLAK-WLHGVMLRSA-N
XLogP0.63
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane (CID 6448234) is (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane is O=C(O)/C=C/C(=O)O.c1csc(C23CNCC(CO2)O3)c1.
What is the InChIKey of (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane?
The InChIKey is INCGPSFDWSRLAK-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H11NO2S.C4H4O4/c1-2-8(13-3-1)9-6-10-4-7(12-9)5-11-9;5-3(6)1-2-4(7)8/h1-3,7,10H,4-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane has a molecular weight of 313.33 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-thiophen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 6448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).