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

C25H27N3O3S — CID 141268729

IUPACcyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESN#COC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H27N3O3S/c26-18-31-23(29)14-8-7-13-22-24-21(17-32-22)27(15-19-9-3-1-4-10-19)25(30)28(24)16-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-17H2/t21-,22-,24-/m1/s1
InChIKeyBPJYXEWLUYZTMO-CQOQZXRMSA-N
MW449.58 g/mol
LogP4.56
Rot. Bonds9

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

cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 141268729) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Namecyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID141268729
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Namecyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESN#COC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H27N3O3S/c26-18-31-23(29)14-8-7-13-22-24-21(17-32-22)27(15-19-9-3-1-4-10-19)25(30)28(24)16-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-17H2/t21-,22-,24-/m1/s1
InChIKeyBPJYXEWLUYZTMO-CQOQZXRMSA-N
XLogP4.56
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

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Related Compounds

ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807
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
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
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
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
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
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
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
1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d]imidazol-2-one
CID 14776783
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 11464295

Frequently Asked Questions

What is the IUPAC name of cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 141268729) is cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate is N#COC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is BPJYXEWLUYZTMO-CQOQZXRMSA-N. The full InChI is InChI=1S/C25H27N3O3S/c26-18-31-23(29)14-8-7-13-22-24-21(17-32-22)27(15-19-9-3-1-4-10-19)25(30)28(24)16-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-17H2/t21-,22-,24-/m1/s1.
What are the key properties of cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 449.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 141268729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).