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

C11H16N2O3S — CID 54120469

IUPAC(3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde
SMILESO=CCCCC[C@]1(C=O)SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C11H16N2O3S/c14-5-3-1-2-4-11(7-15)9-8(6-17-11)12-10(16)13-9/h5,7-9H,1-4,6H2,(H2,12,13,16)/t8-,9-,11+/m0/s1
InChIKeyLKWAGXIDDWHGJM-ATZCPNFKSA-N
MW256.33 g/mol
LogP0.48
Rot. Bonds6

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

(3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde (PubChem CID 54120469) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde
PubChem CID54120469
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde
SMILESO=CCCCC[C@]1(C=O)SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C11H16N2O3S/c14-5-3-1-2-4-11(7-15)9-8(6-17-11)12-10(16)13-9/h5,7-9H,1-4,6H2,(H2,12,13,16)/t8-,9-,11+/m0/s1
InChIKeyLKWAGXIDDWHGJM-ATZCPNFKSA-N
XLogP0.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde?
The IUPAC name of (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde (CID 54120469) is (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde?
The canonical SMILES for (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde is O=CCCCC[C@]1(C=O)SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde?
The InChIKey is LKWAGXIDDWHGJM-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-5-3-1-2-4-11(7-15)9-8(6-17-11)12-10(16)13-9/h5,7-9H,1-4,6H2,(H2,12,13,16)/t8-,9-,11+/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde?
(3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde has a molecular weight of 256.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-oxo-4-(5-oxopentyl)-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-4-carbaldehyde is sourced from PubChem (CID 54120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).