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

C23H26N2O2S — CID 6438190

IUPAC(3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCOCC/C=C1/SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H26N2O2S/c1-27-14-8-13-21-22-20(17-28-21)24(15-18-9-4-2-5-10-18)23(26)25(22)16-19-11-6-3-7-12-19/h2-7,9-13,20,22H,8,14-17H2,1H3/b21-13+/t20-,22-/m0/s1
InChIKeyOTOVKAPQUJOUHD-ZQOFNOHESA-N
MW394.54 g/mol
LogP4.53
Rot. Bonds7

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

(3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (PubChem CID 6438190) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
PubChem CID6438190
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCOCC/C=C1/SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H26N2O2S/c1-27-14-8-13-21-22-20(17-28-21)24(15-18-9-4-2-5-10-18)23(26)25(22)16-19-11-6-3-7-12-19/h2-7,9-13,20,22H,8,14-17H2,1H3/b21-13+/t20-,22-/m0/s1
InChIKeyOTOVKAPQUJOUHD-ZQOFNOHESA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (CID 6438190) is (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is COCC/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-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The InChIKey is OTOVKAPQUJOUHD-ZQOFNOHESA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-27-14-8-13-21-22-20(17-28-21)24(15-18-9-4-2-5-10-18)23(26)25(22)16-19-11-6-3-7-12-19/h2-7,9-13,20,22H,8,14-17H2,1H3/b21-13+/t20-,22-/m0/s1.
What are the key properties of (3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
(3aS,4E,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one has a molecular weight of 394.54 g/mol, XLogP of 4.53, 7 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-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 6438190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).