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

C24H20F6N2O6S2 — CID 155825853

IUPAC2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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(-c3cccs3)cc2C2CN(Cc3ccncc3)CC21
InChIInChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-4-3-15(18-2-1-9-25-18)10-16(19)17-12-22(13-20(17)26)11-14-5-7-21-8-6-14;2*3-2(4,5)1(6)7/h1-10,17,20H,11-13H2;2*(H,6,7)
InChIKeyACNIBBAHANXACD-UHFFFAOYSA-N
MW610.55 g/mol
LogP4.83
Rot. Bonds3

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

2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825853) has the molecular formula C24H20F6N2O6S2 and a molecular weight of 610.55 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825853
Molecular FormulaC24H20F6N2O6S2
Molecular Weight610.55 g/mol
Exact Mass610.07
IUPAC Name2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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(-c3cccs3)cc2C2CN(Cc3ccncc3)CC21
InChIInChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-4-3-15(18-2-1-9-25-18)10-16(19)17-12-22(13-20(17)26)11-14-5-7-21-8-6-14;2*3-2(4,5)1(6)7/h1-10,17,20H,11-13H2;2*(H,6,7)
InChIKeyACNIBBAHANXACD-UHFFFAOYSA-N
XLogP4.83
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155825853) is 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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(-c3cccs3)cc2C2CN(Cc3ccncc3)CC21.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ACNIBBAHANXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-4-3-15(18-2-1-9-25-18)10-16(19)17-12-22(13-20(17)26)11-14-5-7-21-8-6-14;2*3-2(4,5)1(6)7/h1-10,17,20H,11-13H2;2*(H,6,7).
What are the key properties of 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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 610.55 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-7-thiophen-2-yl-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 155825853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).