ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C26H32N2O3S — CID 75233807

IUPACethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCCCC1SCC2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O3S/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/h3-8,11-14,22-23,25H,2,9-10,15-19H2,1H3
InChIKeyTWAXWLMJDHDUMQ-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.10
Rot. Bonds10

About ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate

ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 75233807) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID75233807
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Nameethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCCCC1SCC2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O3S/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/h3-8,11-14,22-23,25H,2,9-10,15-19H2,1H3
InChIKeyTWAXWLMJDHDUMQ-UHFFFAOYSA-N
XLogP5.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.10
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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Related Compounds

cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 141268729
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]-5-oxopentanoate
CID 10863344
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
5-[(3aR,4R,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141398828
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328
methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
CID 11419611
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 56840336
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoic acid
CID 11293540
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 75233807) is ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CCOC(=O)CCCCC1SCC2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is TWAXWLMJDHDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/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/h3-8,11-14,22-23,25H,2,9-10,15-19H2,1H3.
What are the key properties of ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 452.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 75233807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).