(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C17H17F3N2O3S2 — CID 155828426

IUPAC(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1c1ccsc1
InChIInChI=1S/C15H16N2OS2.C2HF3O2/c18-15-7-14-13(17(15)12-3-6-20-10-12)1-4-16(14)8-11-2-5-19-9-11;3-2(4,5)1(6)7/h2-3,5-6,9-10,13-14H,1,4,7-8H2;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCAHJVPHVWXWGML-LMRHVHIWSA-N
MW418.46 g/mol
LogP3.82
Rot. Bonds3

About (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155828426) has the molecular formula C17H17F3N2O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155828426
Molecular FormulaC17H17F3N2O3S2
Molecular Weight418.46 g/mol
Exact Mass418.06
IUPAC Name(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1c1ccsc1
InChIInChI=1S/C15H16N2OS2.C2HF3O2/c18-15-7-14-13(17(15)12-3-6-20-10-12)1-4-16(14)8-11-2-5-19-9-11;3-2(4,5)1(6)7/h2-3,5-6,9-10,13-14H,1,4,7-8H2;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCAHJVPHVWXWGML-LMRHVHIWSA-N
XLogP3.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155828426) is (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccsc2)N1c1ccsc1.
What is the InChIKey of (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is CAHJVPHVWXWGML-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H16N2OS2.C2HF3O2/c18-15-7-14-13(17(15)12-3-6-20-10-12)1-4-16(14)8-11-2-5-19-9-11;3-2(4,5)1(6)7/h2-3,5-6,9-10,13-14H,1,4,7-8H2;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-thiophen-3-yl-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).