(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C16H22FNO4S — CID 138057412

IUPAC(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESCCOc1cc(F)cc(CN2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)c1
InChIInChI=1S/C16H22FNO4S/c1-3-22-13-5-11(4-12(17)6-13)7-18-8-14-15(21-2)10-23(19,20)16(14)9-18/h4-6,14-16H,3,7-10H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyXPAKOVLTUQAFOW-OWCLPIDISA-N
MW343.42 g/mol
LogP1.47
Rot. Bonds5

About (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 138057412) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID138057412
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESCCOc1cc(F)cc(CN2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)c1
InChIInChI=1S/C16H22FNO4S/c1-3-22-13-5-11(4-12(17)6-13)7-18-8-14-15(21-2)10-23(19,20)16(14)9-18/h4-6,14-16H,3,7-10H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyXPAKOVLTUQAFOW-OWCLPIDISA-N
XLogP1.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide with MolForge

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Related Compounds

(3S,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 154821845
2-(3-ethoxy-5-fluorophenyl)ethanol
CID 91657275
[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone
CID 139020762
1-(3-ethoxy-5-fluorophenyl)propan-2-one
CID 118813373
(3S,3aS,6aR)-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 154817638
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
1-[(3,5-difluorophenyl)methyl]azetidin-3-ol
CID 105407824
3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955148
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
CID 170603144

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 138057412) is (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is CCOc1cc(F)cc(CN2C[C@@H]3[C@@H](OC)CS(=O)(=O)[C@@H]3C2)c1.
What is the InChIKey of (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is XPAKOVLTUQAFOW-OWCLPIDISA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-3-22-13-5-11(4-12(17)6-13)7-18-8-14-15(21-2)10-23(19,20)16(14)9-18/h4-6,14-16H,3,7-10H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 343.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-[(3-ethoxy-5-fluorophenyl)methyl]-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 138057412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).