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

C24H26N2O3S — CID 86591115

IUPAC2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-2-9-19(23(27)28)22-21-20(16-30-22)25(14-17-10-5-3-6-11-17)24(29)26(21)15-18-12-7-4-8-13-18/h3-8,10-13,20-21H,2,9,14-16H2,1H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyZEKGLPVRRLCBLC-SFTDATJTSA-N
MW422.55 g/mol
LogP4.75
Rot. Bonds7

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

2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid (PubChem CID 86591115) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
PubChem CID86591115
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-2-9-19(23(27)28)22-21-20(16-30-22)25(14-17-10-5-3-6-11-17)24(29)26(21)15-18-12-7-4-8-13-18/h3-8,10-13,20-21H,2,9,14-16H2,1H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyZEKGLPVRRLCBLC-SFTDATJTSA-N
XLogP4.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoic acid
CID 173396674
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
hexyl 2-[1-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazol-6-ylidene]pentanoate
CID 172805765
(3aS,4E,6aR)-1,3-dibenzyl-4-(5-oxohexylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 11464295
ethyl 5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoate
CID 91498989
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
(3aS,4Z,6aR)-1,3-dibenzyl-4-(3-methoxypropylidene)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
CID 6504820
5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]-2-methoxypentanal
CID 173406877
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807
(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 101399126
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]-5-oxopentanoate
CID 10863344

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The IUPAC name of 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid (CID 86591115) is 2-[(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 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The canonical SMILES for 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid is CCCC(C(=O)O)=C1SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
The InChIKey is ZEKGLPVRRLCBLC-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-2-9-19(23(27)28)22-21-20(16-30-22)25(14-17-10-5-3-6-11-17)24(29)26(21)15-18-12-7-4-8-13-18/h3-8,10-13,20-21H,2,9,14-16H2,1H3,(H,27,28)/t20-,21-/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid?
2-[(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, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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 86591115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).