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

C19H20N2OS — CID 11771694

IUPAC(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2CSC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c22-19-20(11-15-7-3-1-4-8-15)17-13-23-14-18(17)21(19)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+
InChIKeyXOBCWQNPTJKLRJ-HDICACEKSA-N
MW324.45 g/mol
LogP3.61
Rot. Bonds4

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

(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 11771694) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID11771694
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2CSC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c22-19-20(11-15-7-3-1-4-8-15)17-13-23-14-18(17)21(19)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+
InChIKeyXOBCWQNPTJKLRJ-HDICACEKSA-N
XLogP3.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
(4aS,7aR)-1,4-dibenzyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine
CID 156507348
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
(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
(7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612061
(7R,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612062
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
CID 15508114

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 11771694) is (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(Cc2ccccc2)[C@@H]2CSC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is XOBCWQNPTJKLRJ-HDICACEKSA-N. The full InChI is InChI=1S/C19H20N2OS/c22-19-20(11-15-7-3-1-4-8-15)17-13-23-14-18(17)21(19)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+.
What are the key properties of (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 324.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 11771694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).