[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone

C15H21NO2S — CID 102738556

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCC1CCN(C(=O)C2CCCc3sccc32)C1CO
InChIInChI=1S/C15H21NO2S/c1-10-5-7-16(13(10)9-17)15(18)12-3-2-4-14-11(12)6-8-19-14/h6,8,10,12-13,17H,2-5,7,9H2,1H3
InChIKeyFMXRVCZOUSSQCZ-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.40
Rot. Bonds2

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (PubChem CID 102738556) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
PubChem CID102738556
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCC1CCN(C(=O)C2CCCc3sccc32)C1CO
InChIInChI=1S/C15H21NO2S/c1-10-5-7-16(13(10)9-17)15(18)12-3-2-4-14-11(12)6-8-19-14/h6,8,10,12-13,17H,2-5,7,9H2,1H3
InChIKeyFMXRVCZOUSSQCZ-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 102738316
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
[(2R)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
CID 99715113
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 103133709
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
CID 129325718
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
(5R)-5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 102737963

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (CID 102738556) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is CC1CCN(C(=O)C2CCCc3sccc32)C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The InChIKey is FMXRVCZOUSSQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-5-7-16(13(10)9-17)15(18)12-3-2-4-14-11(12)6-8-19-14/h6,8,10,12-13,17H,2-5,7,9H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone has a molecular weight of 279.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is sourced from PubChem (CID 102738556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).