1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid

C21H25F3N2O4S — CID 155849841

IUPAC1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(C(=O)Cc3csc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.C2HF3O2/c1-20(2)8-14-11-23-17-10-21(9-16(14)17)19(22)7-13-12-24-18-6-4-3-5-15(13)18;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyMVZVPBXYMQKDCR-XJEXWWMKSA-N
MW458.50 g/mol
LogP3.11
Rot. Bonds4

About 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid

1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849841) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155849841
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CO[C@@H]2CN(C(=O)Cc3csc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.C2HF3O2/c1-20(2)8-14-11-23-17-10-21(9-16(14)17)19(22)7-13-12-24-18-6-4-3-5-15(13)18;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyMVZVPBXYMQKDCR-XJEXWWMKSA-N
XLogP3.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155859334
2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131660849
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 124830985
1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 129347257
N-[[(3R,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155853502
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137159068
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 11338227
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66053015
N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155862057
3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155834923

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155849841) is 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid is CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)Cc3csc4ccccc34)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MVZVPBXYMQKDCR-XJEXWWMKSA-N. The full InChI is InChI=1S/C19H24N2O2S.C2HF3O2/c1-20(2)8-14-11-23-17-10-21(9-16(14)17)19(22)7-13-12-24-18-6-4-3-5-15(13)18;3-2(4,5)1(6)7/h3-6,12,14,16-17H,7-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1.
What are the key properties of 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid?
1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).