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)

C25H22F6N2O6S2 — CID 155831189

About 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)

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) (PubChem CID 155831189) has the molecular formula C25H22F6N2O6S2 and a molecular weight of 624.58 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 155831189
• Molecular Formula: C25H22F6N2O6S2
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.08
• IUPAC Name: 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)
• SMILES: Cc1cccc(CN2CC3c4cc(-c5ccsc5)ccc4S(=O)(=O)C3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20N2O2S2.2C2HF3O2/c1-14-3-2-4-17(22-14)10-23-11-19-18-9-15(16-7-8-26-13-16)5-6-20(18)27(24,25)21(19)12-23;2*3-2(4,5)1(6)7/h2-9,13,19,21H,10-12H2,1H3;2*(H,6,7)
• InChIKey: YVYWHNURAXHVKB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 124.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is Cc1cccc(CN2CC3c4cc(-c5ccsc5)ccc4S(=O)(=O)C3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 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)?

The InChIKey is YVYWHNURAXHVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2.2C2HF3O2/c1-14-3-2-4-17(22-14)10-23-11-19-18-9-15(16-7-8-26-13-16)5-6-20(18)27(24,25)21(19)12-23;2*3-2(4,5)1(6)7/h2-9,13,19,21H,10-12H2,1H3;2*(H,6,7).

What are the key properties of 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)?

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) has a molecular weight of 624.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 155831189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).