(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene

C14H15NO4S — CID 57399178

IUPAC(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene
SMILESC1=C(c2cccs2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H11NS.C4H4O4/c1-2-10(12-5-1)8-6-7-3-4-9(8)11-7;5-3(6)1-2-4(7)8/h1-2,5-7,9,11H,3-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNVHREHKVMZTBNY-WLHGVMLRSA-N
MW293.34 g/mol
LogP1.98
Rot. Bonds3

About (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene

(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene (PubChem CID 57399178) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene
PubChem CID57399178
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene
SMILESC1=C(c2cccs2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H11NS.C4H4O4/c1-2-10(12-5-1)8-6-7-3-4-9(8)11-7;5-3(6)1-2-4(7)8/h1-2,5-7,9,11H,3-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNVHREHKVMZTBNY-WLHGVMLRSA-N
XLogP1.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene (CID 57399178) is (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene is C1=C(c2cccs2)C2CCC1N2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene?
The InChIKey is NVHREHKVMZTBNY-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H11NS.C4H4O4/c1-2-10(12-5-1)8-6-7-3-4-9(8)11-7;5-3(6)1-2-4(7)8/h1-2,5-7,9,11H,3-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene?
(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene has a molecular weight of 293.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 57399178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).