(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

C19H16O2S2 — CID 744502

IUPAC(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1C(=Cc2cccs2)C[C@H]2C[C@@H]1C/C(=C\c1cccs1)C2=O
InChIInChI=1S/C19H16O2S2/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10+,15-11?/t12-,13-/m1/s1
InChIKeyBPNRNVSTFMGATC-UEVJSOFCSA-N
MW340.47 g/mol
LogP4.84
Rot. Bonds2

About (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione (PubChem CID 744502) has the molecular formula C19H16O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione.

Molecular Properties

Compound Name(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
PubChem CID744502
Molecular FormulaC19H16O2S2
Molecular Weight340.47 g/mol
Exact Mass340.06
IUPAC Name(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1C(=Cc2cccs2)C[C@H]2C[C@@H]1C/C(=C\c1cccs1)C2=O
InChIInChI=1S/C19H16O2S2/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10+,15-11?/t12-,13-/m1/s1
InChIKeyBPNRNVSTFMGATC-UEVJSOFCSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione with MolForge

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Related Compounds

(1S,3Z,5S)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 6858993
(1R,3Z,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 915771
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204725
2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
CID 54381733
(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
CID 110540726
4-(thiophen-2-ylmethylidene)piperidine
CID 79880613
4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 175714790
(2E,6E)-2-[(2E)-2-(dimethylhydrazinylidene)ethylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 42917262
5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
CID 4090766
6-fluoro-3-(thiophen-2-ylmethylidene)thiochromen-4-one
CID 2741214

Frequently Asked Questions

What is the IUPAC name of (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The IUPAC name of (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione (CID 744502) is (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione.
What is the SMILES notation for (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The canonical SMILES for (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione is O=C1C(=Cc2cccs2)C[C@H]2C[C@@H]1C/C(=C\c1cccs1)C2=O.
What is the InChIKey of (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
The InChIKey is BPNRNVSTFMGATC-UEVJSOFCSA-N. The full InChI is InChI=1S/C19H16O2S2/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10+,15-11?/t12-,13-/m1/s1.
What are the key properties of (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione?
(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione has a molecular weight of 340.47 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione is sourced from PubChem (CID 744502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).