4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

C21H21N3O3S — CID 18591473

IUPAC4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C21H21N3O3S/c1-14-7-15(2)9-18(8-14)24-20-13-28(26,27)12-19(20)23(21(24)25)11-17-5-3-16(10-22)4-6-17/h3-9,19-20H,11-13H2,1-2H3
InChIKeyLRGLSCCUEFXZBM-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.78
Rot. Bonds3

About 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18591473) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
PubChem CID18591473
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C21H21N3O3S/c1-14-7-15(2)9-18(8-14)24-20-13-28(26,27)12-19(20)23(21(24)25)11-17-5-3-16(10-22)4-6-17/h3-9,19-20H,11-13H2,1-2H3
InChIKeyLRGLSCCUEFXZBM-UHFFFAOYSA-N
XLogP2.78
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.78
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

4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591479
(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92692855
(3aS,6aS)-3-(3,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660533
3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424392
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660574
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 20936723
4-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543459
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289
(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
(3aS,6aR)-1-(2-chlorophenyl)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 27307817
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
(3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92655021

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile (CID 18591473) is 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile is Cc1cc(C)cc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is LRGLSCCUEFXZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-7-15(2)9-18(8-14)24-20-13-28(26,27)12-19(20)23(21(24)25)11-17-5-3-16(10-22)4-6-17/h3-9,19-20H,11-13H2,1-2H3.
What are the key properties of 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 395.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18591473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).