(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one

C25H28N2O2S — CID 11464295

IUPAC(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCC(=O)CCC/C=C1/SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-19(28)10-8-9-15-23-24-22(18-30-23)26(16-20-11-4-2-5-12-20)25(29)27(24)17-21-13-6-3-7-14-21/h2-7,11-15,22,24H,8-10,16-18H2,1H3/b23-15+/t22-,24-/m0/s1
InChIKeyVJOJSFSTUXMLOS-BWSPKHDCSA-N
MW420.58 g/mol
LogP5.25
Rot. Bonds8

About (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one

(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (PubChem CID 11464295) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
PubChem CID11464295
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCC(=O)CCC/C=C1/SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-19(28)10-8-9-15-23-24-22(18-30-23)26(16-20-11-4-2-5-12-20)25(29)27(24)17-21-13-6-3-7-14-21/h2-7,11-15,22,24H,8-10,16-18H2,1H3/b23-15+/t22-,24-/m0/s1
InChIKeyVJOJSFSTUXMLOS-BWSPKHDCSA-N
XLogP5.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
(3aS,4Z,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 6504820
5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
CID 173406877
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 86591115
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]-5-oxopentanoate
CID 10863344
2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
CID 173396674
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807
cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 141268729

Frequently Asked Questions

What is the IUPAC name of (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (CID 11464295) is (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is CC(=O)CCC/C=C1/SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The InChIKey is VJOJSFSTUXMLOS-BWSPKHDCSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-19(28)10-8-9-15-23-24-22(18-30-23)26(16-20-11-4-2-5-12-20)25(29)27(24)17-21-13-6-3-7-14-21/h2-7,11-15,22,24H,8-10,16-18H2,1H3/b23-15+/t22-,24-/m0/s1.
What are the key properties of (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one has a molecular weight of 420.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 11464295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).