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

C18H17FN2O4S — CID 2972506

IUPAC3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3
InChIKeyLRISRINZFNLVLL-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.45
Rot. Bonds3

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

3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2972506) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2972506
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3
InChIKeyLRISRINZFNLVLL-UHFFFAOYSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2972506) is 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is LRISRINZFNLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 376.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2972506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).