acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid

C18H22N2O8S — CID 88810530

IUPACacetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
SMILESCC(=O)OC(C)=O.CC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21
InChIInChI=1S/C14H16N2O5S.C4H6O3/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21;1-3(5)7-4(2)6/h7H,3-6H2,1-2H3,(H,19,20);1-2H3
InChIKeyFAYYZFQLZAXHTD-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.08
Rot. Bonds5

About acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid

acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid (PubChem CID 88810530) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid.

Molecular Properties

Compound Nameacetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
PubChem CID88810530
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Nameacetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
SMILESCC(=O)OC(C)=O.CC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21
InChIInChI=1S/C14H16N2O5S.C4H6O3/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21;1-3(5)7-4(2)6/h7H,3-6H2,1-2H3,(H,19,20);1-2H3
InChIKeyFAYYZFQLZAXHTD-UHFFFAOYSA-N
XLogP2.08
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The IUPAC name of acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid (CID 88810530) is acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid.
What is the SMILES notation for acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The canonical SMILES for acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid is CC(=O)OC(C)=O.CC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21.
What is the InChIKey of acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The InChIKey is FAYYZFQLZAXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S.C4H6O3/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21;1-3(5)7-4(2)6/h7H,3-6H2,1-2H3,(H,19,20);1-2H3.
What are the key properties of acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid has a molecular weight of 426.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid is sourced from PubChem (CID 88810530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).