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

C24H22N2O4S — CID 18880297

IUPAC3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccccc1N1C(=O)N(c2ccc(Oc3ccccc3)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C24H22N2O4S/c1-17-7-5-6-10-21(17)26-23-16-31(28,29)15-22(23)25(24(26)27)18-11-13-20(14-12-18)30-19-8-3-2-4-9-19/h2-14,22-23H,15-16H2,1H3
InChIKeyKQZDWBBQNNYWDP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.40
Rot. Bonds4

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

3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 18880297) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID18880297
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccccc1N1C(=O)N(c2ccc(Oc3ccccc3)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C24H22N2O4S/c1-17-7-5-6-10-21(17)26-23-16-31(28,29)15-22(23)25(24(26)27)18-11-13-20(14-12-18)30-19-8-3-2-4-9-19/h2-14,22-23H,15-16H2,1H3
InChIKeyKQZDWBBQNNYWDP-UHFFFAOYSA-N
XLogP4.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.40
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-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 18880297) is 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccccc1N1C(=O)N(c2ccc(Oc3ccccc3)cc2)C2CS(=O)(=O)CC21.
What is the InChIKey of 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is KQZDWBBQNNYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-17-7-5-6-10-21(17)26-23-16-31(28,29)15-22(23)25(24(26)27)18-11-13-20(14-12-18)30-19-8-3-2-4-9-19/h2-14,22-23H,15-16H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 434.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 18880297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).