5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C17H16N2O3S — CID 43827918

IUPAC5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N2O3S/c20-17-18-15-10-23(21,22)11-16(15)19(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,18,20)
InChIKeyLZQPYRUEAPSCKI-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.05
Rot. Bonds2

About 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 43827918) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID43827918
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N2O3S/c20-17-18-15-10-23(21,22)11-16(15)19(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,18,20)
InChIKeyLZQPYRUEAPSCKI-UHFFFAOYSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 43827918) is 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is O=C1NC2CS(=O)(=O)CC2N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is LZQPYRUEAPSCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17-18-15-10-23(21,22)11-16(15)19(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,18,20).
What are the key properties of 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 328.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 43827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).