(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C16H21F3N2O4S2 — CID 155831944

IUPAC(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1
InChIInChI=1S/C14H20N2O2S2.C2HF3O2/c17-20(18,12-1-2-12)16-7-4-13-14(16)3-6-15(13)9-11-5-8-19-10-11;3-2(4,5)1(6)7/h5,8,10,12-14H,1-4,6-7,9H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVLRAISJVHDFWBR-DFQHDRSWSA-N
MW426.48 g/mol
LogP2.52
Rot. Bonds4

About (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155831944) has the molecular formula C16H21F3N2O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155831944
Molecular FormulaC16H21F3N2O4S2
Molecular Weight426.48 g/mol
Exact Mass426.09
IUPAC Name(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1
InChIInChI=1S/C14H20N2O2S2.C2HF3O2/c17-20(18,12-1-2-12)16-7-4-13-14(16)3-6-15(13)9-11-5-8-19-10-11;3-2(4,5)1(6)7/h5,8,10,12-14H,1-4,6-7,9H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVLRAISJVHDFWBR-DFQHDRSWSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155852536
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
(3aR,5R,7aR)-N-propan-2-yl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837318
[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
CID 97378563
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155837532
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827705
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862683
(3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155846831

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155831944) is (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.
What is the InChIKey of (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is VLRAISJVHDFWBR-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H20N2O2S2.C2HF3O2/c17-20(18,12-1-2-12)16-7-4-13-14(16)3-6-15(13)9-11-5-8-19-10-11;3-2(4,5)1(6)7/h5,8,10,12-14H,1-4,6-7,9H2;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 426.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).