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

C14H16N2O5S — CID 22755924

IUPAC5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
SMILESCC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21
InChIInChI=1S/C14H16N2O5S/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyDDFZPZZAYPWXHA-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.98
Rot. Bonds5

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

5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid (PubChem CID 22755924) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
PubChem CID22755924
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
SMILESCC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21
InChIInChI=1S/C14H16N2O5S/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyDDFZPZZAYPWXHA-UHFFFAOYSA-N
XLogP1.98
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The IUPAC name of 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid (CID 22755924) is 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The canonical SMILES for 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid is CC(=O)n1c(=O)n(C(C)=O)c2c(CCCCC(=O)O)scc21.
What is the InChIKey of 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
The InChIKey is DDFZPZZAYPWXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-8(17)15-10-7-22-11(5-3-4-6-12(19)20)13(10)16(9(2)18)14(15)21/h7H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid?
5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid has a molecular weight of 324.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid is sourced from PubChem (CID 22755924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).