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

C21H26N2O5S — CID 161158492

IUPAC5-[(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
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.OCc1cc2ccccc2cc1O
InChIInChI=1S/C11H10O2.C10H16N2O3S/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-6,12-13H,7H2;6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/s1
InChIKeyUPPOKCOKKODVGE-CAGKOAJJSA-N
MW418.52 g/mol
LogP2.83
Rot. Bonds6

About 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

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 (PubChem CID 161158492) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 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;3-(hydroxymethyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[(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
PubChem CID161158492
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name5-[(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
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.OCc1cc2ccccc2cc1O
InChIInChI=1S/C11H10O2.C10H16N2O3S/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-6,12-13H,7H2;6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/s1
InChIKeyUPPOKCOKKODVGE-CAGKOAJJSA-N
XLogP2.83
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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;3-(hydroxymethyl)naphthalen-2-ol with MolForge

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Related Compounds

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
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
(3aS,4S,6aR)-4-(5-acridin-10-ium-10-yl-5-oxopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 22852053
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
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;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-(pyridin-2-yldisulfanyl)pyridine
CID 87930696
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;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;4-(2-aminoethyl)phenol
CID 86746652

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;3-(hydroxymethyl)naphthalen-2-ol?
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;3-(hydroxymethyl)naphthalen-2-ol (CID 161158492) is 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.
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;3-(hydroxymethyl)naphthalen-2-ol?
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;3-(hydroxymethyl)naphthalen-2-ol is O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.OCc1cc2ccccc2cc1O.
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;3-(hydroxymethyl)naphthalen-2-ol?
The InChIKey is UPPOKCOKKODVGE-CAGKOAJJSA-N. The full InChI is InChI=1S/C11H10O2.C10H16N2O3S/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-6,12-13H,7H2;6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/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;3-(hydroxymethyl)naphthalen-2-ol?
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 has a molecular weight of 418.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 5 hydrogen bond donors, and 5 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;3-(hydroxymethyl)naphthalen-2-ol is sourced from PubChem (CID 161158492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).