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

C24H20F6N2O6S2 — CID 155830603

IUPAC2-(pyridin-4-ylmethyl)-7-thiophen-3-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(-c3ccsc3)cc2C2CN(Cc3ccncc3)CC21
InChIInChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-2-1-15(16-5-8-25-13-16)9-17(19)18-11-22(12-20(18)26)10-14-3-6-21-7-4-14;2*3-2(4,5)1(6)7/h1-9,13,18,20H,10-12H2;2*(H,6,7)
InChIKeyWXGYBZAUMOZHNV-UHFFFAOYSA-N
MW610.55 g/mol
LogP4.83
Rot. Bonds3

About 2-(pyridin-4-ylmethyl)-7-thiophen-3-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-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830603) has the molecular formula C24H20F6N2O6S2 and a molecular weight of 610.55 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-7-thiophen-3-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-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830603
Molecular FormulaC24H20F6N2O6S2
Molecular Weight610.55 g/mol
Exact Mass610.07
IUPAC Name2-(pyridin-4-ylmethyl)-7-thiophen-3-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(-c3ccsc3)cc2C2CN(Cc3ccncc3)CC21
InChIInChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-2-1-15(16-5-8-25-13-16)9-17(19)18-11-22(12-20(18)26)10-14-3-6-21-7-4-14;2*3-2(4,5)1(6)7/h1-9,13,18,20H,10-12H2;2*(H,6,7)
InChIKeyWXGYBZAUMOZHNV-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-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-7-thiophen-3-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-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155830603) is 2-(pyridin-4-ylmethyl)-7-thiophen-3-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-3-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-3-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(-c3ccsc3)cc2C2CN(Cc3ccncc3)CC21.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WXGYBZAUMOZHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2.2C2HF3O2/c23-26(24)19-2-1-15(16-5-8-25-13-16)9-17(19)18-11-22(12-20(18)26)10-14-3-6-21-7-4-14;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 2-(pyridin-4-ylmethyl)-7-thiophen-3-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-3-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-3-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 155830603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).