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)

C24H20F6N2O7S — CID 155836176

IUPAC7-(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccccn3)CC21
InChIInChI=1S/C20H18N2O3S.2C2HF3O2/c23-26(24)19-5-4-14(15-6-8-25-13-15)9-17(19)18-11-22(12-20(18)26)10-16-3-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-9,13,18,20H,10-12H2;2*(H,6,7)
InChIKeyRDJQHONLSFWLTG-UHFFFAOYSA-N
MW594.49 g/mol
LogP4.36
Rot. Bonds3

About 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)

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) (PubChem CID 155836176) has the molecular formula C24H20F6N2O7S and a molecular weight of 594.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name7-(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)
PubChem CID155836176
Molecular FormulaC24H20F6N2O7S
Molecular Weight594.49 g/mol
Exact Mass594.09
IUPAC Name7-(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccccn3)CC21
InChIInChI=1S/C20H18N2O3S.2C2HF3O2/c23-26(24)19-5-4-14(15-6-8-25-13-15)9-17(19)18-11-22(12-20(18)26)10-16-3-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-9,13,18,20H,10-12H2;2*(H,6,7)
InChIKeyRDJQHONLSFWLTG-UHFFFAOYSA-N
XLogP4.36
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

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
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-[(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-[(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
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
(3aR,4R,8bR)-N-methyl-N-propan-2-yl-2-(pyridin-2-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697039
1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155866386
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccoc3)cc2C2CN(Cc3ccccn3)CC21.
What is the InChIKey of 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)?
The InChIKey is RDJQHONLSFWLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S.2C2HF3O2/c23-26(24)19-5-4-14(15-6-8-25-13-15)9-17(19)18-11-22(12-20(18)26)10-16-3-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-9,13,18,20H,10-12H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 594.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).