1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C14H15Cl2NO2S — CID 119903920

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C14H14ClNO2S.ClH/c15-13-10-3-1-2-4-11(10)19-12(13)8-16-6-5-9(7-16)14(17)18;/h1-4,9H,5-8H2,(H,17,18);1H
InChIKeyQKZTUXXBKUOUBY-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.88
Rot. Bonds3

About 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119903920) has the molecular formula C14H15Cl2NO2S and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119903920
Molecular FormulaC14H15Cl2NO2S
Molecular Weight332.25 g/mol
Exact Mass331.02
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C14H14ClNO2S.ClH/c15-13-10-3-1-2-4-11(10)19-12(13)8-16-6-5-9(7-16)14(17)18;/h1-4,9H,5-8H2,(H,17,18);1H
InChIKeyQKZTUXXBKUOUBY-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 34713853
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61205338
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079
(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 71895628
2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659782
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119903920) is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2sc3ccccc3c2Cl)C1.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is QKZTUXXBKUOUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S.ClH/c15-13-10-3-1-2-4-11(10)19-12(13)8-16-6-5-9(7-16)14(17)18;/h1-4,9H,5-8H2,(H,17,18);1H.
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 332.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119903920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).