(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H14ClNO2S — CID 66261276

IUPAC(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCC[C@H]1CO
InChIInChI=1S/C14H14ClNO2S/c15-12-10-5-1-2-6-11(10)19-13(12)14(18)16-7-3-4-9(16)8-17/h1-2,5-6,9,17H,3-4,7-8H2/t9-/m0/s1
InChIKeyVXKYARXBJRRFEQ-VIFPVBQESA-N
MW295.79 g/mol
LogP3.15
Rot. Bonds2

About (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 66261276) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID66261276
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCC[C@H]1CO
InChIInChI=1S/C14H14ClNO2S/c15-12-10-5-1-2-6-11(10)19-13(12)14(18)16-7-3-4-9(16)8-17/h1-2,5-6,9,17H,3-4,7-8H2/t9-/m0/s1
InChIKeyVXKYARXBJRRFEQ-VIFPVBQESA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
(3-chloro-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403203
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035571
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(2R,3R)-1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116624
(2-chloroquinolin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107877398
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 66261276) is (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1CCC[C@H]1CO.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VXKYARXBJRRFEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-12-10-5-1-2-6-11(10)19-13(12)14(18)16-7-3-4-9(16)8-17/h1-2,5-6,9,17H,3-4,7-8H2/t9-/m0/s1.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 295.79 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66261276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).