5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

C24H28N2O3S — CID 10971943

IUPAC5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c27-22(28)14-8-7-13-21-23-20(17-30-21)25(15-18-9-3-1-4-10-18)24(29)26(23)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2,(H,27,28)/t20-,21-,23-/m0/s1
InChIKeyPGESDSQUYHPLRY-FUDKSRODSA-N
MW424.57 g/mol
LogP4.62
Rot. Bonds9

About 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 10971943) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID10971943
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c27-22(28)14-8-7-13-21-23-20(17-30-21)25(15-18-9-3-1-4-10-18)24(29)26(23)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2,(H,27,28)/t20-,21-,23-/m0/s1
InChIKeyPGESDSQUYHPLRY-FUDKSRODSA-N
XLogP4.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 10971943) is 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is PGESDSQUYHPLRY-FUDKSRODSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-22(28)14-8-7-13-21-23-20(17-30-21)25(15-18-9-3-1-4-10-18)24(29)26(23)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2,(H,27,28)/t20-,21-,23-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 424.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 10971943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).