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

C18H17FN2O4S — CID 2227657

IUPAC(3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyLRISRINZFNLVLL-IRXDYDNUSA-N
MW376.41 g/mol
LogP2.45
Rot. Bonds3

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

(3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2227657) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2227657
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name(3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyLRISRINZFNLVLL-IRXDYDNUSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 3548284
3-(4-methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-one 5,5-dioxide
CID 11923600
2-Fluoro-N-((6R,7aS)-3-oxo-2-(4-(trifluoromethoxy)phenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)benzenesulfonamide
CID 70975861
(6R,7aS)-6-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 70975866
(6R,7aS)-6-(3-methylbutylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 70975954
N-[(6R,7aS)-3-Oxo-2-(4-trifluoromethoxy-phenyl)-hexahydro-pyrrolo[1,2-c]imidazol-6-yl]-C-phenyl-methanesulfonamide
CID 70976015
2-Fluoro-N-((6S,7aS)-3-oxo-2-(4-(trifluoromethoxy)phenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-6-yl)benzenesulfonamide
CID 70976086
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide
CID 70976127
(6R,7aS)-6-(4-fluorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 70976132
N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide
CID 71003210
N-[(6S,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-2-methylpropane-1-sulfonamide
CID 71003211
1-(3-methoxyphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2921242

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2227657) is (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccc(N2C(=O)N(c3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is LRISRINZFNLVLL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-15-8-6-14(7-9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 376.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2227657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).