[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride

C17H23ClN2O2S — CID 120808296

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCOc1ccc2sc(C(=O)N3CCC(C)(CN)C3)c(C)c2c1.Cl
InChIInChI=1S/C17H22N2O2S.ClH/c1-11-13-8-12(21-3)4-5-14(13)22-15(11)16(20)19-7-6-17(2,9-18)10-19;/h4-5,8H,6-7,9-10,18H2,1-3H3;1H
InChIKeyGUZXCFLKFIXRPO-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.45
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 120808296) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID120808296
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCOc1ccc2sc(C(=O)N3CCC(C)(CN)C3)c(C)c2c1.Cl
InChIInChI=1S/C17H22N2O2S.ClH/c1-11-13-8-12(21-3)4-5-14(13)22-15(11)16(20)19-7-6-17(2,9-18)10-19;/h4-5,8H,6-7,9-10,18H2,1-3H3;1H
InChIKeyGUZXCFLKFIXRPO-UHFFFAOYSA-N
XLogP3.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 100635966
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
CID 126789375
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride (CID 120808296) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride is COc1ccc2sc(C(=O)N3CCC(C)(CN)C3)c(C)c2c1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is GUZXCFLKFIXRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S.ClH/c1-11-13-8-12(21-3)4-5-14(13)22-15(11)16(20)19-7-6-17(2,9-18)10-19;/h4-5,8H,6-7,9-10,18H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 354.90 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).