1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one

C17H22N2O2S — CID 111116380

IUPAC1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCN(Cc1csc2ccccc12)CC(O)CN1CCCC1=O
InChIInChI=1S/C17H22N2O2S/c1-18(10-14(20)11-19-8-4-7-17(19)21)9-13-12-22-16-6-3-2-5-15(13)16/h2-3,5-6,12,14,20H,4,7-11H2,1H3
InChIKeyIVSNWYZCNUSECI-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.32
Rot. Bonds6

About 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one

1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 111116380) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID111116380
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESCN(Cc1csc2ccccc12)CC(O)CN1CCCC1=O
InChIInChI=1S/C17H22N2O2S/c1-18(10-14(20)11-19-8-4-7-17(19)21)9-13-12-22-16-6-3-2-5-15(13)16/h2-3,5-6,12,14,20H,4,7-11H2,1H3
InChIKeyIVSNWYZCNUSECI-UHFFFAOYSA-N
XLogP2.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-3-[methyl-[(5-methylthiophen-2-yl)methyl]amino]propyl]pyrrolidin-2-one
CID 111116556
1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167921704
1-[2-hydroxy-3-[methyl-(2-methyl-1-phenylpropyl)amino]propyl]pyrrolidin-2-one
CID 111122268
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250957
1-(3-carbazol-9-yl-2-hydroxypropyl)pyrrolidin-2-one
CID 118415489
1-[2-hydroxy-3-[(3-hydroxy-1-phenylpropyl)-methylamino]propyl]pyrrolidin-2-one
CID 111489131
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-N,2-dimethylpropan-1-amine
CID 126804186
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
1-[3-[ethyl(2-phenylethyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
CID 111116400
N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide
CID 86990645
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one (CID 111116380) is 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one is CN(Cc1csc2ccccc12)CC(O)CN1CCCC1=O.
What is the InChIKey of 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is IVSNWYZCNUSECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-18(10-14(20)11-19-8-4-7-17(19)21)9-13-12-22-16-6-3-2-5-15(13)16/h2-3,5-6,12,14,20H,4,7-11H2,1H3.
What are the key properties of 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 318.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 111116380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).