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

C19H19FN2O3S — CID 4749506

IUPAC1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H19FN2O3S/c1-2-13-3-7-15(8-4-13)21-17-11-26(24,25)12-18(17)22(19(21)23)16-9-5-14(20)6-10-16/h3-10,17-18H,2,11-12H2,1H3
InChIKeyODKAWAFQRQFPAI-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.00
Rot. Bonds3

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

1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4749506) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4749506
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H19FN2O3S/c1-2-13-3-7-15(8-4-13)21-17-11-26(24,25)12-18(17)22(19(21)23)16-9-5-14(20)6-10-16/h3-10,17-18H,2,11-12H2,1H3
InChIKeyODKAWAFQRQFPAI-UHFFFAOYSA-N
XLogP3.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4749506) is 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is ODKAWAFQRQFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-2-13-3-7-15(8-4-13)21-17-11-26(24,25)12-18(17)22(19(21)23)16-9-5-14(20)6-10-16/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).