ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate

C26H30N2O3S — CID 11374355

IUPACethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
SMILESCCOC(=O)CCC/C=C\1/[C@@H]2[C@H](CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChIInChI=1S/C26H30N2O3S/c1-2-31-24(29)16-10-9-15-23-25-22(19-32-23)27(17-20-11-5-3-6-12-20)26(30)28(25)18-21-13-7-4-8-14-21/h3-8,11-15,22,25H,2,9-10,16-19H2,1H3/b23-15-/t22-,25-/m0/s1
InChIKeyXSOITXFENFDGIC-JSTAEBATSA-N
MW450.60 g/mol
LogP4.00
Rot. Bonds10

About ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate

ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate (PubChem CID 11374355) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate
PubChem CID11374355
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Nameethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
SMILESCCOC(=O)CCC/C=C\1/[C@@H]2[C@H](CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChIInChI=1S/C26H30N2O3S/c1-2-31-24(29)16-10-9-15-23-25-22(19-32-23)27(17-20-11-5-3-6-12-20)26(30)28(25)18-21-13-7-4-8-14-21/h3-8,11-15,22,25H,2,9-10,16-19H2,1H3/b23-15-/t22-,25-/m0/s1
InChIKeyXSOITXFENFDGIC-JSTAEBATSA-N
XLogP4.00
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity670

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
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 ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate?
The IUPAC name of ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate (CID 11374355) is ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate.
What is the SMILES notation for ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate?
The canonical SMILES for ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate is CCOC(=O)CCC/C=C\1/[C@@H]2[C@H](CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4.
What is the InChIKey of ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate?
The InChIKey is XSOITXFENFDGIC-JSTAEBATSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-2-31-24(29)16-10-9-15-23-25-22(19-32-23)27(17-20-11-5-3-6-12-20)26(30)28(25)18-21-13-7-4-8-14-21/h3-8,11-15,22,25H,2,9-10,16-19H2,1H3/b23-15-/t22-,25-/m0/s1.
What are the key properties of ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate?
ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate has a molecular weight of 450.60 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate is sourced from PubChem (CID 11374355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).