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

C12H18N2O4S — CID 54751691

IUPAC5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
SMILESCC(=O)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]21
InChIInChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1
InChIKeyLXKFOEIWWHPOIN-QXEWZRGKSA-N
MW286.35 g/mol
LogP1.06
Rot. Bonds5

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

5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (PubChem CID 54751691) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[(3aR,6S,6aS)-3-acetyl-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-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
PubChem CID54751691
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
SMILESCC(=O)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]21
InChIInChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1
InChIKeyLXKFOEIWWHPOIN-QXEWZRGKSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6S,6aS)-3-acetyl-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-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (CID 54751691) is 5-[(3aR,6S,6aS)-3-acetyl-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-acetyl-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-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is CC(=O)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]21.
What is the InChIKey of 5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
The InChIKey is LXKFOEIWWHPOIN-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1.
What are the key properties of 5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?
5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6S,6aS)-3-acetyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is sourced from PubChem (CID 54751691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).