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

C24H30N2O3S — CID 86734588

IUPAC(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCCOCCCC1(O)SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-2-29-15-9-14-24(28)22-21(18-30-24)25(16-19-10-5-3-6-11-19)23(27)26(22)17-20-12-7-4-8-13-20/h3-8,10-13,21-22,28H,2,9,14-18H2,1H3/t21-,22-,24?/m0/s1
InChIKeyNIRUIYGTBZWPCC-AJVCAZFQSA-N
MW426.58 g/mol
LogP4.11
Rot. Bonds9

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

(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (PubChem CID 86734588) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
PubChem CID86734588
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
SMILESCCOCCCC1(O)SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-2-29-15-9-14-24(28)22-21(18-30-24)25(16-19-10-5-3-6-11-19)23(27)26(22)17-20-12-7-4-8-13-20/h3-8,10-13,21-22,28H,2,9,14-18H2,1H3/t21-,22-,24?/m0/s1
InChIKeyNIRUIYGTBZWPCC-AJVCAZFQSA-N
XLogP4.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one (CID 86734588) is (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is CCOCCCC1(O)SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
The InChIKey is NIRUIYGTBZWPCC-AJVCAZFQSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-2-29-15-9-14-24(28)22-21(18-30-24)25(16-19-10-5-3-6-11-19)23(27)26(22)17-20-12-7-4-8-13-20/h3-8,10-13,21-22,28H,2,9,14-18H2,1H3/t21-,22-,24?/m0/s1.
What are the key properties of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one?
(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one has a molecular weight of 426.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-4-hydroxy-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 86734588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).