5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine

C20H24N4O3S3 — CID 87930696

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H16N2O3S.C10H8N2S2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-8H/t6-,7-,9-;/m0./s1
InChIKeySBQHQXYJLCHYBJ-UFLZEWODSA-N
MW464.64 g/mol
LogP4.07
Rot. Bonds8

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine (PubChem CID 87930696) has the molecular formula C20H24N4O3S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
PubChem CID87930696
Molecular FormulaC20H24N4O3S3
Molecular Weight464.64 g/mol
Exact Mass464.10
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H16N2O3S.C10H8N2S2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-8H/t6-,7-,9-;/m0./s1
InChIKeySBQHQXYJLCHYBJ-UFLZEWODSA-N
XLogP4.07
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine with MolForge

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Related Compounds

tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);chromium(3+);tris(pyridine-2-carboxylate)
CID 173051234
5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
CID 98464424
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;3-(hydroxymethyl)naphthalen-2-ol
CID 161158492
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
CID 160877041
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
CID 158117067

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine (CID 87930696) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.c1ccc(SSc2ccccn2)nc1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine?
The InChIKey is SBQHQXYJLCHYBJ-UFLZEWODSA-N. The full InChI is InChI=1S/C10H16N2O3S.C10H8N2S2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-8H/t6-,7-,9-;/m0./s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine has a molecular weight of 464.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine is sourced from PubChem (CID 87930696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).