(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate

C17H20N2O5S — CID 143182928

IUPAC(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1CCC(=O)C(OC(=O)CCCCc2scc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H20N2O5S/c20-10-5-7-12(21)13(8-6-10)24-15(22)4-2-1-3-14-16-11(9-25-14)18-17(23)19-16/h9,13H,1-8H2,(H2,18,19,23)
InChIKeyJNWRBDZSLLJKRQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.25
Rot. Bonds6

About (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate

(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 143182928) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID143182928
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1CCC(=O)C(OC(=O)CCCCc2scc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H20N2O5S/c20-10-5-7-12(21)13(8-6-10)24-15(22)4-2-1-3-14-16-11(9-25-14)18-17(23)19-16/h9,13H,1-8H2,(H2,18,19,23)
InChIKeyJNWRBDZSLLJKRQ-UHFFFAOYSA-N
XLogP2.25
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 143182928) is (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is O=C1CCC(=O)C(OC(=O)CCCCc2scc3[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is JNWRBDZSLLJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-10-5-7-12(21)13(8-6-10)24-15(22)4-2-1-3-14-16-11(9-25-14)18-17(23)19-16/h9,13H,1-8H2,(H2,18,19,23).
What are the key properties of (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
(2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 364.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 143182928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).