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

C18H17FN2O3S — CID 40660564

IUPAC(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C18H17FN2O3S/c19-15-9-5-4-6-13(15)10-20-16-11-25(23,24)12-17(16)21(18(20)22)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyCLPJOFAQOVPLKS-IRXDYDNUSA-N
MW360.41 g/mol
LogP2.43
Rot. Bonds3

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

(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 40660564) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID40660564
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C18H17FN2O3S/c19-15-9-5-4-6-13(15)10-20-16-11-25(23,24)12-17(16)21(18(20)22)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
InChIKeyCLPJOFAQOVPLKS-IRXDYDNUSA-N
XLogP2.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.43
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

1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18592705
(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
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
(3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92707423
(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
1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888011
(4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124762
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7174128
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 40660564) is (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1.
What is the InChIKey of (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is CLPJOFAQOVPLKS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-15-9-5-4-6-13(15)10-20-16-11-25(23,24)12-17(16)21(18(20)22)14-7-2-1-3-8-14/h1-9,16-17H,10-12H2/t16-,17-/m0/s1.
What are the key properties of (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 360.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 40660564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).