(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C26H36N2O2SSi — CID 11662776

IUPAC(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H36N2O2SSi/c1-26(2,3)32(4,5)30-18-23-24-22(19-31-23)27(16-20-12-8-6-9-13-20)25(29)28(24)17-21-14-10-7-11-15-21/h6-15,22-24H,16-19H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyWLUYOFKQPREQAN-VXNXHJTFSA-N
MW468.74 g/mol
LogP6.00
Rot. Bonds7

About (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 11662776) has the molecular formula C26H36N2O2SSi and a molecular weight of 468.74 g/mol. Its IUPAC name is (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID11662776
Molecular FormulaC26H36N2O2SSi
Molecular Weight468.74 g/mol
Exact Mass468.23
IUPAC Name(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H36N2O2SSi/c1-26(2,3)32(4,5)30-18-23-24-22(19-31-23)27(16-20-12-8-6-9-13-20)25(29)28(24)17-21-14-10-7-11-15-21/h6-15,22-24H,16-19H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyWLUYOFKQPREQAN-VXNXHJTFSA-N
XLogP6.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 11662776) is (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is WLUYOFKQPREQAN-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H36N2O2SSi/c1-26(2,3)32(4,5)30-18-23-24-22(19-31-23)27(16-20-12-8-6-9-13-20)25(29)28(24)17-21-14-10-7-11-15-21/h6-15,22-24H,16-19H2,1-5H3/t22-,23+,24-/m0/s1.
What are the key properties of (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 468.74 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-1,3-dibenzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 11662776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).