(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid

C11H16N2O5S — CID 54007837

IUPAC(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)O)[C@@H]21
InChIInChI=1S/C11H16N2O5S/c14-8(15)4-2-1-3-7-9-6(5-19-7)12-10(16)13(9)11(17)18/h6-7,9H,1-5H2,(H,12,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeyKQDPNPHNJKDDHV-ZKWXMUAHSA-N
MW288.33 g/mol
LogP1.19
Rot. Bonds5

About (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid

(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid (PubChem CID 54007837) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid
PubChem CID54007837
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)O)[C@@H]21
InChIInChI=1S/C11H16N2O5S/c14-8(15)4-2-1-3-7-9-6(5-19-7)12-10(16)13(9)11(17)18/h6-7,9H,1-5H2,(H,12,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeyKQDPNPHNJKDDHV-ZKWXMUAHSA-N
XLogP1.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.19
H-Bond Donors ≤ 53
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 (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid?
The IUPAC name of (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid (CID 54007837) is (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(C(=O)O)[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid?
The InChIKey is KQDPNPHNJKDDHV-ZKWXMUAHSA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-8(15)4-2-1-3-7-9-6(5-19-7)12-10(16)13(9)11(17)18/h6-7,9H,1-5H2,(H,12,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid?
(3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylic acid is sourced from PubChem (CID 54007837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).