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

C16H16F3N3O3S2 — CID 127022297

IUPAC(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H15N3OS2.C2HF3O2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyMIIUDGZEKMVROM-JGAZGGJJSA-N
MW419.45 g/mol
LogP2.93
Rot. Bonds3

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

(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022297) has the molecular formula C16H16F3N3O3S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022297
Molecular FormulaC16H16F3N3O3S2
Molecular Weight419.45 g/mol
Exact Mass419.06
IUPAC Name(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H15N3OS2.C2HF3O2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1
InChIKeyMIIUDGZEKMVROM-JGAZGGJJSA-N
XLogP2.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022297) is (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MIIUDGZEKMVROM-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H15N3OS2.C2HF3O2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11;3-2(4,5)1(6)7/h1-4,9-10,12H,5-8H2;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).