(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

C21H21F3N2O3S — CID 92692855

IUPAC(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
SMILESCc1cc(C)cc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C21H21F3N2O3S/c1-13-6-14(2)8-17(7-13)26-19-12-30(28,29)11-18(19)25(20(26)27)10-15-4-3-5-16(9-15)21(22,23)24/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyRPAQFZZWAXYVRF-OALUTQOASA-N
MW438.47 g/mol
LogP3.93
Rot. Bonds3

About (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

(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 (PubChem CID 92692855) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92692855
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name(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
SMILESCc1cc(C)cc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C21H21F3N2O3S/c1-13-6-14(2)8-17(7-13)26-19-12-30(28,29)11-18(19)25(20(26)27)10-15-4-3-5-16(9-15)21(22,23)24/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyRPAQFZZWAXYVRF-OALUTQOASA-N
XLogP3.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-3-(3-chloro-4-methylphenyl)-5,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92692859
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246087
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
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
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)-3-(2-methylphenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1415424
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 20936723
(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246084
(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
(3aR,6aR)-3-(4-ethylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 41434626
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (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?
The InChIKey is RPAQFZZWAXYVRF-OALUTQOASA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-13-6-14(2)8-17(7-13)26-19-12-30(28,29)11-18(19)25(20(26)27)10-15-4-3-5-16(9-15)21(22,23)24/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92692855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).