(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

C14H15NO2S — CID 62916236

IUPAC(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(O)C2)sc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-9-11-4-2-3-5-12(11)18-13(9)14(17)15-7-6-10(16)8-15/h2-5,10,16H,6-8H2,1H3
InChIKeyNTGHDOVYPQRKSJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds1

About (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 62916236) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID62916236
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(O)C2)sc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-9-11-4-2-3-5-12(11)18-13(9)14(17)15-7-6-10(16)8-15/h2-5,10,16H,6-8H2,1H3
InChIKeyNTGHDOVYPQRKSJ-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 135120214
(3-amino-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102970975
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
1-[(3S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585674
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152228
(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 90651650
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119333601
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (CID 62916236) is (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCC(O)C2)sc2ccccc12.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is NTGHDOVYPQRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-11-4-2-3-5-12(11)18-13(9)14(17)15-7-6-10(16)8-15/h2-5,10,16H,6-8H2,1H3.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 261.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 62916236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).