5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal

C25H28N2O3S — CID 173406877

IUPAC5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
SMILESCOC(C=O)CCC=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-30-21(17-28)13-8-14-23-24-22(18-31-23)26(15-19-9-4-2-5-10-19)25(29)27(24)16-20-11-6-3-7-12-20/h2-7,9-12,14,17,21-22,24H,8,13,15-16,18H2,1H3/t21?,22-,24-/m0/s1
InChIKeyAXEPOPOUEUOPAL-OVOHSDETSA-N
MW436.58 g/mol
LogP4.49
Rot. Bonds9

About 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal

5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal (PubChem CID 173406877) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal.

Molecular Properties

Compound Name5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
PubChem CID173406877
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
SMILESCOC(C=O)CCC=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-30-21(17-28)13-8-14-23-24-22(18-31-23)26(15-19-9-4-2-5-10-19)25(29)27(24)16-20-11-6-3-7-12-20/h2-7,9-12,14,17,21-22,24H,8,13,15-16,18H2,1H3/t21?,22-,24-/m0/s1
InChIKeyAXEPOPOUEUOPAL-OVOHSDETSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4Z,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 6504820
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 11464295
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 86591115
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
(3S,7aR)-6-benzyl-7-methoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 11717092
(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde
CID 11499919
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal?
The IUPAC name of 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal (CID 173406877) is 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal.
What is the SMILES notation for 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal?
The canonical SMILES for 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal is COC(C=O)CCC=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal?
The InChIKey is AXEPOPOUEUOPAL-OVOHSDETSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-30-21(17-28)13-8-14-23-24-22(18-31-23)26(15-19-9-4-2-5-10-19)25(29)27(24)16-20-11-6-3-7-12-20/h2-7,9-12,14,17,21-22,24H,8,13,15-16,18H2,1H3/t21?,22-,24-/m0/s1.
What are the key properties of 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal?
5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal has a molecular weight of 436.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal is sourced from PubChem (CID 173406877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).