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

C20H22N2O4S — CID 4750079

IUPAC1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(c3cccc(C)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-26-17-9-7-15(8-10-17)21-18-12-27(24,25)13-19(18)22(20(21)23)16-6-4-5-14(2)11-16/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyQHEFLRYXLZPSMJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.01
Rot. Bonds4

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

1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4750079) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4750079
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(c3cccc(C)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-26-17-9-7-15(8-10-17)21-18-12-27(24,25)13-19(18)22(20(21)23)16-6-4-5-14(2)11-16/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyQHEFLRYXLZPSMJ-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
(3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1264584
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide
CID 20936706
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554
1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18591227
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347
(3aR,6aR)-3-(3-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223408
(3aR,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4750079) is 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOc1ccc(N2C(=O)N(c3cccc(C)c3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QHEFLRYXLZPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-26-17-9-7-15(8-10-17)21-18-12-27(24,25)13-19(18)22(20(21)23)16-6-4-5-14(2)11-16/h4-11,18-19H,3,12-13H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 386.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).