3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C11H11N3O5S — CID 43827993

IUPAC3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O5S/c15-11-12-9-5-20(18,19)6-10(9)13(11)7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,12,15)
InChIKeyVMGGVFOKWOHOCM-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.29
Rot. Bonds2

About 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 43827993) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID43827993
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O5S/c15-11-12-9-5-20(18,19)6-10(9)13(11)7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,12,15)
InChIKeyVMGGVFOKWOHOCM-UHFFFAOYSA-N
XLogP0.29
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 43827993) is 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is O=C1NC2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is VMGGVFOKWOHOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c15-11-12-9-5-20(18,19)6-10(9)13(11)7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,12,15).
What are the key properties of 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 297.29 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 43827993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).