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

C20H20F3NO4S2 — CID 155846894

IUPAC2-cyclobutyl-7-thiophen-3-yl-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(-c3ccsc3)cc2C2CN(C3CCC3)CC21
InChIInChI=1S/C18H19NO2S2.C2HF3O2/c20-23(21)17-5-4-12(13-6-7-22-11-13)8-15(17)16-9-19(10-18(16)23)14-2-1-3-14;3-2(4,5)1(6)7/h4-8,11,14,16,18H,1-3,9-10H2;(H,6,7)
InChIKeyWSTSOJSFOUPWQA-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.16
Rot. Bonds2

About 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

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 (PubChem CID 155846894) has the molecular formula C20H20F3NO4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclobutyl-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155846894
Molecular FormulaC20H20F3NO4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC Name2-cyclobutyl-7-thiophen-3-yl-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(-c3ccsc3)cc2C2CN(C3CCC3)CC21
InChIInChI=1S/C18H19NO2S2.C2HF3O2/c20-23(21)17-5-4-12(13-6-7-22-11-13)8-15(17)16-9-19(10-18(16)23)14-2-1-3-14;3-2(4,5)1(6)7/h4-8,11,14,16,18H,1-3,9-10H2;(H,6,7)
InChIKeyWSTSOJSFOUPWQA-UHFFFAOYSA-N
XLogP4.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccsc3)cc2C2CN(C3CCC3)CC21.
What is the InChIKey of 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?
The InChIKey is WSTSOJSFOUPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2.C2HF3O2/c20-23(21)17-5-4-12(13-6-7-22-11-13)8-15(17)16-9-19(10-18(16)23)14-2-1-3-14;3-2(4,5)1(6)7/h4-8,11,14,16,18H,1-3,9-10H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 459.51 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155846894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).