(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione

C19H16N2O3S — CID 11152366

IUPAC(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione
SMILESO=C1SC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H16N2O3S/c22-17-15-16(18(23)25-17)21(12-14-9-5-2-6-10-14)19(24)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+
InChIKeyKFOKSYWUOUMVBB-IYBDPMFKSA-N
MW352.42 g/mol
LogP2.66
Rot. Bonds4

About (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione

(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione (PubChem CID 11152366) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione.

Molecular Properties

Compound Name(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione
PubChem CID11152366
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione
SMILESO=C1SC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H16N2O3S/c22-17-15-16(18(23)25-17)21(12-14-9-5-2-6-10-14)19(24)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+
InChIKeyKFOKSYWUOUMVBB-IYBDPMFKSA-N
XLogP2.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione?
The IUPAC name of (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione (CID 11152366) is (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione.
What is the SMILES notation for (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione?
The canonical SMILES for (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione is O=C1SC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione?
The InChIKey is KFOKSYWUOUMVBB-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H16N2O3S/c22-17-15-16(18(23)25-17)21(12-14-9-5-2-6-10-14)19(24)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+.
What are the key properties of (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione?
(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione has a molecular weight of 352.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione is sourced from PubChem (CID 11152366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).