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

C20H22N2O3S — CID 2976075

IUPAC3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H22N2O3S/c1-13-8-14(2)10-16(9-13)21-18-11-26(24,25)12-19(18)22(20(21)23)17-7-5-4-6-15(17)3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyDMUGCQIZDWECOK-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.22
Rot. Bonds2

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

3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2976075) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2976075
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H22N2O3S/c1-13-8-14(2)10-16(9-13)21-18-11-26(24,25)12-19(18)22(20(21)23)17-7-5-4-6-15(17)3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyDMUGCQIZDWECOK-UHFFFAOYSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.22
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-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2976075) is 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1cc(C)cc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is DMUGCQIZDWECOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-8-14(2)10-16(9-13)21-18-11-26(24,25)12-19(18)22(20(21)23)17-7-5-4-6-15(17)3/h4-10,18-19H,11-12H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 370.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2976075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).