(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione

C19H18N2O2S — CID 149229260

IUPAC(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
SMILESO=C1SCC2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16?,17-/m0/s1
InChIKeyXJZIDYQGGLZUIO-DJNXLDHESA-N
MW338.43 g/mol
LogP3.13
Rot. Bonds4

About (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione

(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione (PubChem CID 149229260) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione.

Molecular Properties

Compound Name(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
PubChem CID149229260
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
SMILESO=C1SCC2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16?,17-/m0/s1
InChIKeyXJZIDYQGGLZUIO-DJNXLDHESA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione with MolForge

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Related Compounds

(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
(3aS,4Z,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 6504820
2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 86591115
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 11464295
5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
CID 173406877
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d]imidazol-2-one
CID 14776783
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
CID 173396674
(7R,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612062
(7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612061

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione?
The IUPAC name of (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione (CID 149229260) is (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione.
What is the SMILES notation for (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione?
The canonical SMILES for (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione is O=C1SCC2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione?
The InChIKey is XJZIDYQGGLZUIO-DJNXLDHESA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16?,17-/m0/s1.
What are the key properties of (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione?
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione has a molecular weight of 338.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione is sourced from PubChem (CID 149229260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).