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

C20H22N2O3S — CID 7223366

IUPAC(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-15-6-10-17(11-7-15)22-19-13-26(24,25)12-18(19)21(20(22)23)16-8-4-14(2)5-9-16/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyJBNSJJLILNOMKU-MOPGFXCFSA-N
MW370.47 g/mol
LogP3.17
Rot. Bonds3

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

(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7223366) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7223366
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-15-6-10-17(11-7-15)22-19-13-26(24,25)12-18(19)21(20(22)23)16-8-4-14(2)5-9-16/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyJBNSJJLILNOMKU-MOPGFXCFSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2976154
(3aR,6aR)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2231360
3-(2-chlorophenyl)-1-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750071
(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196304
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(3aR,6aS)-1-[(4-ethenylphenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246317
(3aR,6aR)-3-(3-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223408
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289
(3aS,6aS)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223339
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221041

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7223366) is (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccc(N2C(=O)N(c3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is JBNSJJLILNOMKU-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-15-6-10-17(11-7-15)22-19-13-26(24,25)12-18(19)21(20(22)23)16-8-4-14(2)5-9-16/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-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 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7223366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).