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

C24H30N2O2S — CID 88820907

IUPAC(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOCCCC1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O2S/c1-2-28-15-9-14-22-23-21(18-29-22)25(16-19-10-5-3-6-11-19)24(27)26(23)17-20-12-7-4-8-13-20/h3-8,10-13,21-23H,2,9,14-18H2,1H3/t21-,22?,23-/m0/s1
InChIKeyRJVYOOHURVDBSW-LIMDNCRJSA-N
MW410.58 g/mol
LogP4.79
Rot. Bonds9

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

(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 88820907) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID88820907
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOCCCC1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O2S/c1-2-28-15-9-14-22-23-21(18-29-22)25(16-19-10-5-3-6-11-19)24(27)26(23)17-20-12-7-4-8-13-20/h3-8,10-13,21-23H,2,9,14-18H2,1H3/t21-,22?,23-/m0/s1
InChIKeyRJVYOOHURVDBSW-LIMDNCRJSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.79
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,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 88820907) is (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOCCCC1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is RJVYOOHURVDBSW-LIMDNCRJSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-2-28-15-9-14-22-23-21(18-29-22)25(16-19-10-5-3-6-11-19)24(27)26(23)17-20-12-7-4-8-13-20/h3-8,10-13,21-23H,2,9,14-18H2,1H3/t21-,22?,23-/m0/s1.
What are the key properties of (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 410.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,3-dibenzyl-4-(3-ethoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 88820907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).