(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C15H14N2O2S — CID 99735508

IUPAC(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1cccs1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C15H14N2O2S/c18-14-12-9-3-4-10(6-5-9)13(12)15(19)17(14)16-8-11-2-1-7-20-11/h1-4,7-10,12-13H,5-6H2/b16-8-/t9-,10-,12-,13-/m1/s1
InChIKeyBFTJIJKYVJDYKV-ZRAZVPJQSA-N
MW286.36 g/mol
LogP2.28
Rot. Bonds2

About (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99735508) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99735508
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1cccs1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C15H14N2O2S/c18-14-12-9-3-4-10(6-5-9)13(12)15(19)17(14)16-8-11-2-1-7-20-11/h1-4,7-10,12-13H,5-6H2/b16-8-/t9-,10-,12-,13-/m1/s1
InChIKeyBFTJIJKYVJDYKV-ZRAZVPJQSA-N
XLogP2.28
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99735508) is (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1/N=C\c1cccs1)[C@@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is BFTJIJKYVJDYKV-ZRAZVPJQSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-14-12-9-3-4-10(6-5-9)13(12)15(19)17(14)16-8-11-2-1-7-20-11/h1-4,7-10,12-13H,5-6H2/b16-8-/t9-,10-,12-,13-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 286.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99735508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).