3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C11H14F3NO2S — CID 18947042

IUPAC3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1scc2c1CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NS.C2HF3O2/c1-6(2)9-8-4-10-3-7(8)5-11-9;3-2(4,5)1(6)7/h5-6,10H,3-4H2,1-2H3;(H,6,7)
InChIKeyIKHIGQONTKOTGC-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.11
Rot. Bonds1

About 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 18947042) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID18947042
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1scc2c1CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NS.C2HF3O2/c1-6(2)9-8-4-10-3-7(8)5-11-9;3-2(4,5)1(6)7/h5-6,10H,3-4H2,1-2H3;(H,6,7)
InChIKeyIKHIGQONTKOTGC-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 18947042) is 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is CC(C)c1scc2c1CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is IKHIGQONTKOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2HF3O2/c1-6(2)9-8-4-10-3-7(8)5-11-9;3-2(4,5)1(6)7/h5-6,10H,3-4H2,1-2H3;(H,6,7).
What are the key properties of 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 281.30 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5,6-dihydro-4H-thieno[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18947042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).