benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate

C19H24N2O5S — CID 56840336

IUPACbenzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C19H24N2O5S/c1-25-16(22)10-6-5-9-15-17-14(12-27-15)20-18(23)21(17)19(24)26-11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,17-/m0/s1
InChIKeyWADWUQUCGOXCAL-ZOBUZTSGSA-N
MW392.48 g/mol
LogP2.93
Rot. Bonds7

About benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate

benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate (PubChem CID 56840336) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
PubChem CID56840336
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namebenzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C19H24N2O5S/c1-25-16(22)10-6-5-9-15-17-14(12-27-15)20-18(23)21(17)19(24)26-11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,17-/m0/s1
InChIKeyWADWUQUCGOXCAL-ZOBUZTSGSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(2-oxo-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 146286850
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
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 42928921
methyl 3-[2-[2-[2-[2-[5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123708905
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 154725902
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The IUPAC name of 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) is benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate is COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@@H]21.
What is the InChIKey of benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The InChIKey is WADWUQUCGOXCAL-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-25-16(22)10-6-5-9-15-17-14(12-27-15)20-18(23)21(17)19(24)26-11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,17-/m0/s1.
What are the key properties of benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate is sourced from PubChem (CID 56840336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).