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

C15H20N2O3S — CID 16804806

IUPAC3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCN1C(=O)N(c2cc(C)ccc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C15H20N2O3S/c1-4-16-13-8-21(19,20)9-14(13)17(15(16)18)12-7-10(2)5-6-11(12)3/h5-7,13-14H,4,8-9H2,1-3H3
InChIKeyBLELCEJYUSWZBB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.73
Rot. Bonds2

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

3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 16804806) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID16804806
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCN1C(=O)N(c2cc(C)ccc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C15H20N2O3S/c1-4-16-13-8-21(19,20)9-14(13)17(15(16)18)12-7-10(2)5-6-11(12)3/h5-7,13-14H,4,8-9H2,1-3H3
InChIKeyBLELCEJYUSWZBB-UHFFFAOYSA-N
XLogP1.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.73
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-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 16804806) is 3-(2,5-dimethylphenyl)-1-ethyl-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-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCN1C(=O)N(c2cc(C)ccc2C)C2CS(=O)(=O)CC21.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is BLELCEJYUSWZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-16-13-8-21(19,20)9-14(13)17(15(16)18)12-7-10(2)5-6-11(12)3/h5-7,13-14H,4,8-9H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(2,5-dimethylphenyl)-1-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 308.40 g/mol, XLogP of 1.73, 2 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-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 16804806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).