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

C22H24N2O6S2 — CID 41008648

IUPACbenzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C22H24N2O6S2/c1-28-16-8-9-18(20(10-16)29-2)24-19-14-32(26,27)13-17(19)23-22(24)31-12-21(25)30-11-15-6-4-3-5-7-15/h3-10,17,19H,11-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyJGWBVKZZTOOEFL-HKUYNNGSSA-N
MW476.58 g/mol
LogP2.52
Rot. Bonds7

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

benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate (PubChem CID 41008648) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
PubChem CID41008648
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Namebenzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C22H24N2O6S2/c1-28-16-8-9-18(20(10-16)29-2)24-19-14-32(26,27)13-17(19)23-22(24)31-12-21(25)30-11-15-6-4-3-5-7-15/h3-10,17,19H,11-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyJGWBVKZZTOOEFL-HKUYNNGSSA-N
XLogP2.52
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41009885
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
2-[[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 39883470
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
2-[[(3aS,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883561
2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839465
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883515
2-[[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883552
2-[[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883550

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The IUPAC name of 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) is benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1.
What is the InChIKey of benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The InChIKey is JGWBVKZZTOOEFL-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-28-16-8-9-18(20(10-16)29-2)24-19-14-32(26,27)13-17(19)23-22(24)31-12-21(25)30-11-15-6-4-3-5-7-15/h3-10,17,19H,11-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate has a molecular weight of 476.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3aR,6aR)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 41008648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).