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

C18H17FN2O3S — CID 2975307

IUPAC1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17FN2O3S/c1-12-3-2-4-15(9-12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-7-5-13(19)6-8-14/h2-9,16-17H,10-11H2,1H3
InChIKeyJBDPXSSBWLUGDK-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.75
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2975307) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2975307
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17FN2O3S/c1-12-3-2-4-15(9-12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-7-5-13(19)6-8-14/h2-9,16-17H,10-11H2,1H3
InChIKeyJBDPXSSBWLUGDK-UHFFFAOYSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.75
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 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2975307) is 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is JBDPXSSBWLUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12-3-2-4-15(9-12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-7-5-13(19)6-8-14/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 360.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2975307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).