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

C16H16F3N3O3S2 — CID 155829476

IUPAC(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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](CCN2Cc2nccs2)N1c1ccsc1
InChIInChI=1S/C14H15N3OS2.C2HF3O2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13;3-2(4,5)1(6)7/h2-3,5-6,9,11-12H,1,4,7-8H2;(H,6,7)/t11-,12+;/m0./s1
InChIKeyWVHCPOXKBJBGSK-ZVWHLABXSA-N
MW419.45 g/mol
LogP3.22
Rot. Bonds3

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

(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155829476) has the molecular formula C16H16F3N3O3S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155829476
Molecular FormulaC16H16F3N3O3S2
Molecular Weight419.45 g/mol
Exact Mass419.06
IUPAC Name(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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](CCN2Cc2nccs2)N1c1ccsc1
InChIInChI=1S/C14H15N3OS2.C2HF3O2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13;3-2(4,5)1(6)7/h2-3,5-6,9,11-12H,1,4,7-8H2;(H,6,7)/t11-,12+;/m0./s1
InChIKeyWVHCPOXKBJBGSK-ZVWHLABXSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
CID 97376780
(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
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155828961
9-(1,3-Thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155829109
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155847746
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155860291
(3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171672783
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171672880
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171673176
(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378470
(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386389
(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124791522

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155829476) is (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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](CCN2Cc2nccs2)N1c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is WVHCPOXKBJBGSK-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H15N3OS2.C2HF3O2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13;3-2(4,5)1(6)7/h2-3,5-6,9,11-12H,1,4,7-8H2;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).