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

C18H17FN2O3S — CID 7223307

IUPAC(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccccc1N1C(=O)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyHKXSYECJVTWVHN-IRXDYDNUSA-N
MW360.41 g/mol
LogP2.75
Rot. Bonds2

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

(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7223307) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7223307
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccccc1N1C(=O)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyHKXSYECJVTWVHN-IRXDYDNUSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.75
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-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221041
(3aS,6aS)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221038
(3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1322412
3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18880297
(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223489
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,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
(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,6aS)-3-(2-methylphenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1415424
(3aS,6aS)-1-(3-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7824730
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7223307) is (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccccc1N1C(=O)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is HKXSYECJVTWVHN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 360.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7223307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).