(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

C18H20F3N3O3S2 — CID 155847746

IUPAC(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
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3Cc2ccsc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-17-13(10-22-11)8-19-14-2-4-18(15(14)6-16(19)20)7-12-3-5-21-9-12;3-2(4,5)1(6)7/h3,5,9-10,14-15H,2,4,6-8H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyODAKSVQTDUIFQZ-LDXVYITESA-N
MW447.50 g/mol
LogP3.52
Rot. Bonds4

About (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

(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 (PubChem CID 155847746) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155847746
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name(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
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3Cc2ccsc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-17-13(10-22-11)8-19-14-2-4-18(15(14)6-16(19)20)7-12-3-5-21-9-12;3-2(4,5)1(6)7/h3,5,9-10,14-15H,2,4,6-8H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyODAKSVQTDUIFQZ-LDXVYITESA-N
XLogP3.52
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3Cc2ccsc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ODAKSVQTDUIFQZ-LDXVYITESA-N. The full InChI is InChI=1S/C16H19N3OS2.C2HF3O2/c1-11-17-13(10-22-11)8-19-14-2-4-18(15(14)6-16(19)20)7-12-3-5-21-9-12;3-2(4,5)1(6)7/h3,5,9-10,14-15H,2,4,6-8H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 447.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155847746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).