3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C17H14FN3O5S — CID 4749551

IUPAC3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccc(F)cc2)C2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2
InChIKeyUZMFJCVSISWYOX-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.35
Rot. Bonds3

About 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4749551) has the molecular formula C17H14FN3O5S and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4749551
Molecular FormulaC17H14FN3O5S
Molecular Weight391.38 g/mol
Exact Mass391.06
IUPAC Name3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccc(F)cc2)C2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2
InChIKeyUZMFJCVSISWYOX-UHFFFAOYSA-N
XLogP2.35
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
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-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4749551) is 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2ccc(F)cc2)C2CS(=O)(=O)CC2N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UZMFJCVSISWYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2.
What are the key properties of 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 391.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4749551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).