benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate

C20H20N2O4S2 — CID 41009885

IUPACbenzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESO=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-19(26-11-15-7-3-1-4-8-15)12-27-20-21-17-13-28(24,25)14-18(17)22(20)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+/m1/s1
InChIKeyILTZZTTVNIUYIU-MSOLQXFVSA-N
MW416.52 g/mol
LogP2.50
Rot. Bonds5

About benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate

benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate (PubChem CID 41009885) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
PubChem CID41009885
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namebenzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESO=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-19(26-11-15-7-3-1-4-8-15)12-27-20-21-17-13-28(24,25)14-18(17)22(20)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+/m1/s1
InChIKeyILTZZTTVNIUYIU-MSOLQXFVSA-N
XLogP2.50
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

benzyl 2-[[(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41010112
benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41008648
benzyl 2-[[(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41008649
2-ethylsulfanyl-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839211
ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41064673
(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
(3aS,6aS)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884380
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772
(3aS,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884320
(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026636
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883771
N-(2,5-dimethylphenyl)-2-[(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl)sulfanyl]acetamide
CID 43839351

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate (CID 41009885) is benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The InChIKey is ILTZZTTVNIUYIU-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-19(26-11-15-7-3-1-4-8-15)12-27-20-21-17-13-28(24,25)14-18(17)22(20)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+/m1/s1.
What are the key properties of benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate has a molecular weight of 416.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 41009885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).