7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid

C21H18F3NO6S — CID 155839854

IUPAC7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccoc3)CC21
InChIInChI=1S/C19H17NO4S.C2HF3O2/c21-25(22)18-2-1-14(15-4-6-24-12-15)7-16(18)17-9-20(10-19(17)25)8-13-3-5-23-11-13;3-2(4,5)1(6)7/h1-7,11-12,17,19H,8-10H2;(H,6,7)
InChIKeyIYYVDGFYPZLQBN-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.93
Rot. Bonds3

About 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid

7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155839854) has the molecular formula C21H18F3NO6S and a molecular weight of 469.44 g/mol. Its IUPAC name is 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155839854
Molecular FormulaC21H18F3NO6S
Molecular Weight469.44 g/mol
Exact Mass469.08
IUPAC Name7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccoc3)CC21
InChIInChI=1S/C19H17NO4S.C2HF3O2/c21-25(22)18-2-1-14(15-4-6-24-12-15)7-16(18)17-9-20(10-19(17)25)8-13-3-5-23-11-13;3-2(4,5)1(6)7/h1-7,11-12,17,19H,8-10H2;(H,6,7)
InChIKeyIYYVDGFYPZLQBN-UHFFFAOYSA-N
XLogP3.93
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(furan-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155836176
7-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 171696620
7-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 171694808
2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 171692425
2-[(6-methyl-2-pyridinyl)methyl]-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155831189
2-cyclobutyl-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 155846894
7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
CID 131670559
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845608
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
N-[[5-(furan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155866383
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837180
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842168

Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid (CID 155839854) is 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccoc3)CC21.
What is the InChIKey of 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is IYYVDGFYPZLQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S.C2HF3O2/c21-25(22)18-2-1-14(15-4-6-24-12-15)7-16(18)17-9-20(10-19(17)25)8-13-3-5-23-11-13;3-2(4,5)1(6)7/h1-7,11-12,17,19H,8-10H2;(H,6,7).
What are the key properties of 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 469.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).