(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid

C24H26N2O3S — CID 10927976

IUPAC(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H26N2O3S/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/h1-6,9-13,20,23H,7-8,14-17H2,(H,27,28)/b21-13-/t20-,23-/m0/s1
InChIKeyGQKNDJQLKMPRRK-GHWJVACZSA-N
MW422.55 g/mol
LogP4.75
Rot. Bonds8

About (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid

(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid (PubChem CID 10927976) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
PubChem CID10927976
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H26N2O3S/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/h1-6,9-13,20,23H,7-8,14-17H2,(H,27,28)/b21-13-/t20-,23-/m0/s1
InChIKeyGQKNDJQLKMPRRK-GHWJVACZSA-N
XLogP4.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.75
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 (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid (CID 10927976) is (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid is O=C(O)CCC/C=C1\SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The InChIKey is GQKNDJQLKMPRRK-GHWJVACZSA-N. The full InChI is InChI=1S/C24H26N2O3S/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/h1-6,9-13,20,23H,7-8,14-17H2,(H,27,28)/b21-13-/t20-,23-/m0/s1.
What are the key properties of (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid has a molecular weight of 422.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid is sourced from PubChem (CID 10927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).