(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C14H19N3O5S — CID 54153932

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CSC(CCCCC(=O)On3c(O)ccc3O)C2N1
InChIInChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h5-6,8-9,13,18-19H,1-4,7H2,(H2,15,16,21)
InChIKeyOJSKMVZZHQMOKX-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.58
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 54153932) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID54153932
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CSC(CCCCC(=O)On3c(O)ccc3O)C2N1
InChIInChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h5-6,8-9,13,18-19H,1-4,7H2,(H2,15,16,21)
InChIKeyOJSKMVZZHQMOKX-UHFFFAOYSA-N
XLogP0.58
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 54153932) is (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is O=C1NC2CSC(CCCCC(=O)On3c(O)ccc3O)C2N1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is OJSKMVZZHQMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h5-6,8-9,13,18-19H,1-4,7H2,(H2,15,16,21).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 341.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 54153932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).