(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H20N2O2S — CID 10893186

IUPAC(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2[C@@H](O)SC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H20N2O2S/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/h1-10,16-18,22H,11-13H2/t16-,17-,18-/m0/s1
InChIKeyVVYJYOBKNNEOIS-BZSNNMDCSA-N
MW340.45 g/mol
LogP2.93
Rot. Bonds4

About (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 10893186) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID10893186
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2[C@@H](O)SC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H20N2O2S/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/h1-10,16-18,22H,11-13H2/t16-,17-,18-/m0/s1
InChIKeyVVYJYOBKNNEOIS-BZSNNMDCSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 10893186) is (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(Cc2ccccc2)[C@@H]2[C@@H](O)SC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is VVYJYOBKNNEOIS-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H20N2O2S/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/h1-10,16-18,22H,11-13H2/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 340.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 10893186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).