diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate

C29H36N2O5S — CID 134990329

IUPACdiethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate
SMILESCCOC(=O)C(CCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H36N2O5S/c1-3-35-27(32)23(28(33)36-4-2)16-11-17-25-26-24(20-37-25)30(18-21-12-7-5-8-13-21)29(34)31(26)19-22-14-9-6-10-15-22/h5-10,12-15,23-26H,3-4,11,16-20H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyQEJGMTGQYXSJNR-GSDHBNRESA-N
MW524.68 g/mol
LogP4.89
Rot. Bonds12

About diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate

diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate (PubChem CID 134990329) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate
PubChem CID134990329
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Namediethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate
SMILESCCOC(=O)C(CCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H36N2O5S/c1-3-35-27(32)23(28(33)36-4-2)16-11-17-25-26-24(20-37-25)30(18-21-12-7-5-8-13-21)29(34)31(26)19-22-14-9-6-10-15-22/h5-10,12-15,23-26H,3-4,11,16-20H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyQEJGMTGQYXSJNR-GSDHBNRESA-N
XLogP4.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate?
The IUPAC name of diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate (CID 134990329) is diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate is CCOC(=O)C(CCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate?
The InChIKey is QEJGMTGQYXSJNR-GSDHBNRESA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-3-35-27(32)23(28(33)36-4-2)16-11-17-25-26-24(20-37-25)30(18-21-12-7-5-8-13-21)29(34)31(26)19-22-14-9-6-10-15-22/h5-10,12-15,23-26H,3-4,11,16-20H2,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate?
diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate has a molecular weight of 524.68 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]propyl]propanedioate is sourced from PubChem (CID 134990329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).