methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate

C13H22N2O3S — CID 101178922

IUPACmethyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
SMILESCC[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)OC
InChIInChI=1S/C13H22N2O3S/c1-3-8(12(16)18-2)5-4-6-10-11-9(7-19-10)14-13(17)15-11/h8-11H,3-7H2,1-2H3,(H2,14,15,17)/t8-,9+,10+,11+/m1/s1
InChIKeyLFPLODHRJJIKQR-RCWTZXSCSA-N
MW286.40 g/mol
LogP1.52
Rot. Bonds6

About methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate

methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate (PubChem CID 101178922) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
PubChem CID101178922
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Namemethyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
SMILESCC[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)OC
InChIInChI=1S/C13H22N2O3S/c1-3-8(12(16)18-2)5-4-6-10-11-9(7-19-10)14-13(17)15-11/h8-11H,3-7H2,1-2H3,(H2,14,15,17)/t8-,9+,10+,11+/m1/s1
InChIKeyLFPLODHRJJIKQR-RCWTZXSCSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-7-amino-7-oxoheptanoic acid
CID 123858691
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate
CID 22847625
methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate
CID 87674528
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
CID 131724269
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
CID 157349030

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate?
The IUPAC name of methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate (CID 101178922) is methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate.
What is the SMILES notation for methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate?
The canonical SMILES for methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate is CC[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)OC.
What is the InChIKey of methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate?
The InChIKey is LFPLODHRJJIKQR-RCWTZXSCSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-8(12(16)18-2)5-4-6-10-11-9(7-19-10)14-13(17)15-11/h8-11H,3-7H2,1-2H3,(H2,14,15,17)/t8-,9+,10+,11+/m1/s1.
What are the key properties of methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate?
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate has a molecular weight of 286.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate is sourced from PubChem (CID 101178922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).