5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

C17H22N2O3S — CID 10314840

IUPAC5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H22N2O3S/c20-15(21)9-5-4-8-14-16-13(11-23-14)19(17(22)18-16)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,22)(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyMFFWFILLMGRYPI-DZKIICNBSA-N
MW334.44 g/mol
LogP2.71
Rot. Bonds7

About 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (PubChem CID 10314840) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
PubChem CID10314840
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H22N2O3S/c20-15(21)9-5-4-8-14-16-13(11-23-14)19(17(22)18-16)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,22)(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyMFFWFILLMGRYPI-DZKIICNBSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (CID 10314840) is 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2Cc1ccccc1.
What is the InChIKey of 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
The InChIKey is MFFWFILLMGRYPI-DZKIICNBSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-15(21)9-5-4-8-14-16-13(11-23-14)19(17(22)18-16)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,22)(H,20,21)/t13-,14-,16-/m0/s1.
What are the key properties of 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid has a molecular weight of 334.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is sourced from PubChem (CID 10314840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).