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

C20H21FN2O3S — CID 18592700

IUPAC3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(C)c(N2C(=O)N(Cc3ccccc3F)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H21FN2O3S/c1-13-7-8-14(2)17(9-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-16(15)21/h3-9,18-19H,10-12H2,1-2H3
InChIKeyUWEFOHUETRXCKN-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.05
Rot. Bonds3

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

3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 18592700) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID18592700
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(C)c(N2C(=O)N(Cc3ccccc3F)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H21FN2O3S/c1-13-7-8-14(2)17(9-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-16(15)21/h3-9,18-19H,10-12H2,1-2H3
InChIKeyUWEFOHUETRXCKN-UHFFFAOYSA-N
XLogP3.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 18592700) is 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(C)c(N2C(=O)N(Cc3ccccc3F)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UWEFOHUETRXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-13-7-8-14(2)17(9-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-16(15)21/h3-9,18-19H,10-12H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 18592700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).