2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C17H19F3N2O3S — CID 11338227

IUPAC2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1csc2ccccc12)NC[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2OS.C2HF3O2/c18-15(17-9-12-4-3-7-16-12)8-11-10-19-14-6-2-1-5-13(11)14;3-2(4,5)1(6)7/h1-2,5-6,10,12,16H,3-4,7-9H2,(H,17,18);(H,6,7)/t12-;/m0./s1
InChIKeyHXMWDXKGHSSSQK-YDALLXLXSA-N
MW388.41 g/mol
LogP2.95
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11338227) has the molecular formula C17H19F3N2O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID11338227
Molecular FormulaC17H19F3N2O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1csc2ccccc12)NC[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2OS.C2HF3O2/c18-15(17-9-12-4-3-7-16-12)8-11-10-19-14-6-2-1-5-13(11)14;3-2(4,5)1(6)7/h1-2,5-6,10,12,16H,3-4,7-9H2,(H,17,18);(H,6,7)/t12-;/m0./s1
InChIKeyHXMWDXKGHSSSQK-YDALLXLXSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119260437
1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 116582553
2-(1-benzothiophen-3-ylmethoxymethyl)pyrrolidine
CID 63738091
N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 143059763
N-[2-(1-benzothiophen-3-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296484
2-(1-benzothiophen-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811209
2-(2-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62541799
2-(3-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62540928
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
N-(1-benzothiophen-3-ylmethyl)-1-cyclopropyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604586
2,2,2-trifluoro-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 87470013
2-(4-iodophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
CID 67166754

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 11338227) is 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1csc2ccccc12)NC[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXMWDXKGHSSSQK-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18N2OS.C2HF3O2/c18-15(17-9-12-4-3-7-16-12)8-11-10-19-14-6-2-1-5-13(11)14;3-2(4,5)1(6)7/h1-2,5-6,10,12,16H,3-4,7-9H2,(H,17,18);(H,6,7)/t12-;/m0./s1.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11338227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).