(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

C20H18ClF3N2O3S — CID 92692859

IUPAC(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
SMILESCc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C20H18ClF3N2O3S/c1-12-5-6-15(8-16(12)21)26-18-11-30(28,29)10-17(18)25(19(26)27)9-13-3-2-4-14(7-13)20(22,23)24/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyKMAMCZOZYJKBAQ-ROUUACIJSA-N
MW458.89 g/mol
LogP4.28
Rot. Bonds3

About (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

(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 (PubChem CID 92692859) has the molecular formula C20H18ClF3N2O3S and a molecular weight of 458.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92692859
Molecular FormulaC20H18ClF3N2O3S
Molecular Weight458.89 g/mol
Exact Mass458.07
IUPAC Name(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
SMILESCc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C20H18ClF3N2O3S/c1-12-5-6-15(8-16(12)21)26-18-11-30(28,29)10-17(18)25(19(26)27)9-13-3-2-4-14(7-13)20(22,23)24/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyKMAMCZOZYJKBAQ-ROUUACIJSA-N
XLogP4.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424392
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073
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-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196350
1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749605
(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
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678
(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236419
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (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?
The InChIKey is KMAMCZOZYJKBAQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3S/c1-12-5-6-15(8-16(12)21)26-18-11-30(28,29)10-17(18)25(19(26)27)9-13-3-2-4-14(7-13)20(22,23)24/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.89 g/mol, XLogP of 4.28, 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-chloro-4-methylphenyl)-5,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 92692859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).