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

C16H17F3N2O4S2 — CID 41064673

IUPACethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4S2/c1-2-25-14(22)7-26-15-20-12-8-27(23,24)9-13(12)21(15)11-5-3-4-10(6-11)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyICMXUVBGJQXXTL-QWHCGFSZSA-N
MW422.45 g/mol
LogP2.34
Rot. Bonds4

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

ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate (PubChem CID 41064673) has the molecular formula C16H17F3N2O4S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
PubChem CID41064673
Molecular FormulaC16H17F3N2O4S2
Molecular Weight422.45 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4S2/c1-2-25-14(22)7-26-15-20-12-8-27(23,24)9-13(12)21(15)11-5-3-4-10(6-11)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyICMXUVBGJQXXTL-QWHCGFSZSA-N
XLogP2.34
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)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,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41009885
2-[[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026657
2-[[(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026865
(3aS,6aR)-3-(3-bromophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41062440
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
1-[3-[(3aR,6aS)-2-[(3-methylphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39884541
(3aS,6aR)-2-ethylsulfanyl-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883132
2-[[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 94855347
1-[3-[2-[(4-methoxyphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 43839206
(3aR,6aR)-2-[(3-fluorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883166
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The IUPAC name of 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) is ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is CCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
The InChIKey is ICMXUVBGJQXXTL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17F3N2O4S2/c1-2-25-14(22)7-26-15-20-12-8-27(23,24)9-13(12)21(15)11-5-3-4-10(6-11)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate?
ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate has a molecular weight of 422.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 41064673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).